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

C24H29N7OS2 — CID 25070214

IUPACN-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C24H29N7OS2/c1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16/h6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29)/t18-/m1/s1
InChIKeyXPCRWDINIMCSBF-GOSISDBHSA-N
MW495.68 g/mol
LogP4.63
Rot. Bonds8

About 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25070214) has the molecular formula C24H29N7OS2 and a molecular weight of 495.68 g/mol. Its IUPAC name is N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25070214
Molecular FormulaC24H29N7OS2
Molecular Weight495.68 g/mol
Exact Mass495.19
IUPAC NameN-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C24H29N7OS2/c1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16/h6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29)/t18-/m1/s1
InChIKeyXPCRWDINIMCSBF-GOSISDBHSA-N
XLogP4.63
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of 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) is N-[4-[4-[(3R)-3-(dimethylamino)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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is XPCRWDINIMCSBF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29N7OS2/c1-15-13-25-23(33-15)27-20-12-21(31-11-10-18(14-31)30(2)3)29-24(28-20)34-19-8-6-17(7-9-19)26-22(32)16-4-5-16/h6-9,12-13,16,18H,4-5,10-11,14H2,1-3H3,(H,26,32)(H,25,27,28,29)/t18-/m1/s1.
What are the key properties of 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 495.68 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25070214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).