N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C24H30N8O2S — CID 134363320

IUPACN-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCN(C)CC1
InChIInChI=1S/C24H30N8O2S/c1-15-14-19(30-29-15)26-21-20(34-3)22(32-12-10-31(2)11-13-32)28-24(27-21)35-18-8-6-17(7-9-18)25-23(33)16-4-5-16/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyBPIHNCIAHOXBIB-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.51
Rot. Bonds8

About N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 134363320) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID134363320
Molecular FormulaC24H30N8O2S
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC NameN-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCN(C)CC1
InChIInChI=1S/C24H30N8O2S/c1-15-14-19(30-29-15)26-21-20(34-3)22(32-12-10-31(2)11-13-32)28-24(27-21)35-18-8-6-17(7-9-18)25-23(33)16-4-5-16/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyBPIHNCIAHOXBIB-UHFFFAOYSA-N
XLogP3.51
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-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-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 134363320) is N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCN(C)CC1.
What is the InChIKey of N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is BPIHNCIAHOXBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-15-14-19(30-29-15)26-21-20(34-3)22(32-12-10-31(2)11-13-32)28-24(27-21)35-18-8-6-17(7-9-18)25-23(33)16-4-5-16/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,25,33)(H2,26,27,28,29,30).
What are the key properties of N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 494.63 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 134363320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).