N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C23H27N7OS2 — CID 25071809

IUPACN-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCN[C@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1
InChIInChI=1S/C23H27N7OS2/c1-14-12-25-22(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/h5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29)/t17-/m0/s1
InChIKeyPTDASHUIXNSZGG-KRWDZBQOSA-N
MW481.65 g/mol
LogP4.28
Rot. Bonds8

About N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25071809) has the molecular formula C23H27N7OS2 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25071809
Molecular FormulaC23H27N7OS2
Molecular Weight481.65 g/mol
Exact Mass481.17
IUPAC NameN-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCN[C@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1
InChIInChI=1S/C23H27N7OS2/c1-14-12-25-22(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/h5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29)/t17-/m0/s1
InChIKeyPTDASHUIXNSZGG-KRWDZBQOSA-N
XLogP4.28
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of 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) is N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CN[C@H]1CCN(c2cc(Nc3ncc(C)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.
What is the InChIKey of N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is PTDASHUIXNSZGG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N7OS2/c1-14-12-25-22(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/h5-8,11-12,15,17,24H,3-4,9-10,13H2,1-2H3,(H,26,31)(H,25,27,28,29)/t17-/m0/s1.
What are the key properties of N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 481.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25071809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).