N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

C74H101N19O6S6 — CID 157198820

IUPACN-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCc1cnc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](O)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@H](OC(C)C)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/C27H33N7O2S2.C25H30N6O2S2.C22H24N6O2S2.7H2/c1-18-17-28-26(37-18)30-23-16-24(34-10-8-21(9-11-34)33-12-14-36-15-13-33)32-27(31-23)38-22-6-4-20(5-7-22)29-25(35)19-2-3-19;1-15(2)33-19-10-11-31(14-19)22-12-21(28-24-26-13-16(3)34-24)29-25(30-22)35-20-8-6-18(7-9-20)27-23(32)17-4-5-17;1-13-11-23-21(31-13)25-18-10-19(28-9-8-16(29)12-28)27-22(26-18)32-17-6-4-15(5-7-17)24-20(30)14-2-3-14;;;;;;;/h4-7,16-17,19,21H,2-3,8-15H2,1H3,(H,29,35)(H,28,30,31,32);6-9,12-13,15,17,19H,4-5,10-11,14H2,1-3H3,(H,27,32)(H,26,28,29,30);4-7,10-11,14,16,29H,2-3,8-9,12H2,1H3,(H,24,30)(H,23,25,26,27);7*1H/t;19-;16-;;;;;;;/m.01......./s1
InChIKeyAQOFICAZEQTMPQ-QTTCSSLXSA-N
MW1545.15 g/mol
LogP16.05
Rot. Bonds24

About N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 157198820) has the molecular formula C74H101N19O6S6 and a molecular weight of 1545.15 g/mol. Its IUPAC name is N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID157198820
Molecular FormulaC74H101N19O6S6
Molecular Weight1545.15 g/mol
Exact Mass1543.65
IUPAC NameN-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCc1cnc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](O)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@H](OC(C)C)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/C27H33N7O2S2.C25H30N6O2S2.C22H24N6O2S2.7H2/c1-18-17-28-26(37-18)30-23-16-24(34-10-8-21(9-11-34)33-12-14-36-15-13-33)32-27(31-23)38-22-6-4-20(5-7-22)29-25(35)19-2-3-19;1-15(2)33-19-10-11-31(14-19)22-12-21(28-24-26-13-16(3)34-24)29-25(30-22)35-20-8-6-18(7-9-20)27-23(32)17-4-5-17;1-13-11-23-21(31-13)25-18-10-19(28-9-8-16(29)12-28)27-22(26-18)32-17-6-4-15(5-7-17)24-20(30)14-2-3-14;;;;;;;/h4-7,16-17,19,21H,2-3,8-15H2,1H3,(H,29,35)(H,28,30,31,32);6-9,12-13,15,17,19H,4-5,10-11,14H2,1-3H3,(H,27,32)(H,26,28,29,30);4-7,10-11,14,16,29H,2-3,8-9,12H2,1H3,(H,24,30)(H,23,25,26,27);7*1H/t;19-;16-;;;;;;;/m.01......./s1
InChIKeyAQOFICAZEQTMPQ-QTTCSSLXSA-N
XLogP16.05
TPSA291.05 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001545.15
LogP ≤ 516.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen with MolForge

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Related Compounds

N-[4-[4-(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
CID 158042286
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
CID 160221639
4-(dimethylamino)-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide;4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide;2-morpholin-4-yl-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]acetamide;4-piperazin-1-yl-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide;4-piperidin-1-yl-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide;4-pyrrol-1-yl-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide
CID 160368799
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen (CID 157198820) is N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is Cc1cnc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@@H](O)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC[C@H](OC(C)C)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-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is AQOFICAZEQTMPQ-QTTCSSLXSA-N. The full InChI is InChI=1S/C27H33N7O2S2.C25H30N6O2S2.C22H24N6O2S2.7H2/c1-18-17-28-26(37-18)30-23-16-24(34-10-8-21(9-11-34)33-12-14-36-15-13-33)32-27(31-23)38-22-6-4-20(5-7-22)29-25(35)19-2-3-19;1-15(2)33-19-10-11-31(14-19)22-12-21(28-24-26-13-16(3)34-24)29-25(30-22)35-20-8-6-18(7-9-20)27-23(32)17-4-5-17;1-13-11-23-21(31-13)25-18-10-19(28-9-8-16(29)12-28)27-22(26-18)32-17-6-4-15(5-7-17)24-20(30)14-2-3-14;;;;;;;/h4-7,16-17,19,21H,2-3,8-15H2,1H3,(H,29,35)(H,28,30,31,32);6-9,12-13,15,17,19H,4-5,10-11,14H2,1-3H3,(H,27,32)(H,26,28,29,30);4-7,10-11,14,16,29H,2-3,8-9,12H2,1H3,(H,24,30)(H,23,25,26,27);7*1H/t;19-;16-;;;;;;;/m.01......./s1.
What are the key properties of N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen?
N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1545.15 g/mol, XLogP of 16.05, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R)-3-hydroxypyrrolidin-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 157198820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).