N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C27H36N8OS — CID 25070537

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(N4CCCC4)CC3)n2)cc1
InChIInChI=1S/C27H36N8OS/c1-4-25(36)28-20-7-9-21(10-8-20)37-26-30-22(29-23-17-19(2)32-33-23)18-24(31-26)34-15-11-27(3,12-16-34)35-13-5-6-14-35/h7-10,17-18H,4-6,11-16H2,1-3H3,(H,28,36)(H2,29,30,31,32,33)
InChIKeyMNAWTSYJTPMNTH-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.21
Rot. Bonds8

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25070537) has the molecular formula C27H36N8OS and a molecular weight of 520.71 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25070537
Molecular FormulaC27H36N8OS
Molecular Weight520.71 g/mol
Exact Mass520.27
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(N4CCCC4)CC3)n2)cc1
InChIInChI=1S/C27H36N8OS/c1-4-25(36)28-20-7-9-21(10-8-20)37-26-30-22(29-23-17-19(2)32-33-23)18-24(31-26)34-15-11-27(3,12-16-34)35-13-5-6-14-35/h7-10,17-18H,4-6,11-16H2,1-3H3,(H,28,36)(H2,29,30,31,32,33)
InChIKeyMNAWTSYJTPMNTH-UHFFFAOYSA-N
XLogP5.21
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide 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-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25070537) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)(N4CCCC4)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is MNAWTSYJTPMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8OS/c1-4-25(36)28-20-7-9-21(10-8-20)37-26-30-22(29-23-17-19(2)32-33-23)18-24(31-26)34-15-11-27(3,12-16-34)35-13-5-6-14-35/h7-10,17-18H,4-6,11-16H2,1-3H3,(H,28,36)(H2,29,30,31,32,33).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 520.71 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25070537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).