N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C76H105N21O3S6 — CID 161072045

IUPACN-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCN[C@@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cnc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](N4CCCC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H33N7OS2.C26H31N7OS2.C23H27N7OS2.7H2/c1-18-17-28-26(36-18)30-23-16-24(34-14-10-21(11-15-34)33-12-2-3-13-33)32-27(31-23)37-22-8-6-20(7-9-22)29-25(35)19-4-5-19;1-17-15-27-25(35-17)29-22-14-23(33-13-10-20(16-33)32-11-2-3-12-32)31-26(30-22)36-21-8-6-19(7-9-21)28-24(34)18-4-5-18;1-14-12-25-22(32-14)27-19-11-20(30-10-9-17(13-30)24-2)29-23(28-19)33-18-7-5-16(6-8-18)26-21(31)15-3-4-15;;;;;;;/h6-9,16-17,19,21H,2-5,10-15H2,1H3,(H,29,35)(H,28,30,31,32);6-9,14-15,18,20H,2-5,10-13,16H2,1H3,(H,28,34)(H,27,29,30,31);5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29);7*1H/t;20-;17-;;;;;;;/m.11......./s1
InChIKeyUEUCHOWEIXUNJF-KQUDHHDWSA-N
MW1553.22 g/mol
LogP16.71
Rot. Bonds24

About N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 161072045) has the molecular formula C76H105N21O3S6 and a molecular weight of 1553.22 g/mol. Its IUPAC name is N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID161072045
Molecular FormulaC76H105N21O3S6
Molecular Weight1553.22 g/mol
Exact Mass1551.70
IUPAC NameN-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCN[C@@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cnc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](N4CCCC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H33N7OS2.C26H31N7OS2.C23H27N7OS2.7H2/c1-18-17-28-26(36-18)30-23-16-24(34-14-10-21(11-15-34)33-12-2-3-13-33)32-27(31-23)37-22-8-6-20(7-9-22)29-25(35)19-4-5-19;1-17-15-27-25(35-17)29-22-14-23(33-13-10-20(16-33)32-11-2-3-12-32)31-26(30-22)36-21-8-6-19(7-9-21)28-24(34)18-4-5-18;1-14-12-25-22(32-14)27-19-11-20(30-10-9-17(13-30)24-2)29-23(28-19)33-18-7-5-16(6-8-18)26-21(31)15-3-4-15;;;;;;;/h6-9,16-17,19,21H,2-5,10-15H2,1H3,(H,29,35)(H,28,30,31,32);6-9,14-15,18,20H,2-5,10-13,16H2,1H3,(H,28,34)(H,27,29,30,31);5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29);7*1H/t;20-;17-;;;;;;;/m.11......./s1
InChIKeyUEUCHOWEIXUNJF-KQUDHHDWSA-N
XLogP16.71
TPSA267.63 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.22
LogP ≤ 516.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen with MolForge

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Related Compounds

N-[4-[4-(3,3-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 158969693
N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25069894
N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25070214
N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25070215
N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25070863
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25070864
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25070865
N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25071809
N-[4-[4-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25073980
N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25074293
N-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 49838296
N-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 88588963

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 161072045) is N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is CN[C@@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cnc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](N4CCCC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is UEUCHOWEIXUNJF-KQUDHHDWSA-N. The full InChI is InChI=1S/C27H33N7OS2.C26H31N7OS2.C23H27N7OS2.7H2/c1-18-17-28-26(36-18)30-23-16-24(34-14-10-21(11-15-34)33-12-2-3-13-33)32-27(31-23)37-22-8-6-20(7-9-22)29-25(35)19-4-5-19;1-17-15-27-25(35-17)29-22-14-23(33-13-10-20(16-33)32-11-2-3-12-32)31-26(30-22)36-21-8-6-19(7-9-21)28-24(34)18-4-5-18;1-14-12-25-22(32-14)27-19-11-20(30-10-9-17(13-30)24-2)29-23(28-19)33-18-7-5-16(6-8-18)26-21(31)15-3-4-15;;;;;;;/h6-9,16-17,19,21H,2-5,10-15H2,1H3,(H,29,35)(H,28,30,31,32);6-9,14-15,18,20H,2-5,10-13,16H2,1H3,(H,28,34)(H,27,29,30,31);5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29);7*1H/t;20-;17-;;;;;;;/m.11......./s1.
What are the key properties of N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1553.22 g/mol, XLogP of 16.71, 24 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 161072045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).