N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide

C27H42N8O — CID 110096738

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CCCCC4)CC3)n2)n[nH]1
InChIInChI=1S/C27H42N8O/c1-19-16-25(33-32-19)30-24-18-26(35-14-12-34(2)13-15-35)31-23(29-24)17-20-8-10-22(11-9-20)28-27(36)21-6-4-3-5-7-21/h16,18,20-22H,3-15,17H2,1-2H3,(H,28,36)(H2,29,30,31,32,33)
InChIKeyFMCWXGUBEKQSHW-UHFFFAOYSA-N
MW494.69 g/mol
LogP3.80
Rot. Bonds7

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

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide (PubChem CID 110096738) has the molecular formula C27H42N8O and a molecular weight of 494.69 g/mol. Its IUPAC name is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide
PubChem CID110096738
Molecular FormulaC27H42N8O
Molecular Weight494.69 g/mol
Exact Mass494.35
IUPAC NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CCCCC4)CC3)n2)n[nH]1
InChIInChI=1S/C27H42N8O/c1-19-16-25(33-32-19)30-24-18-26(35-14-12-34(2)13-15-35)31-23(29-24)17-20-8-10-22(11-9-20)28-27(36)21-6-4-3-5-7-21/h16,18,20-22H,3-15,17H2,1-2H3,(H,28,36)(H2,29,30,31,32,33)
InChIKeyFMCWXGUBEKQSHW-UHFFFAOYSA-N
XLogP3.80
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide (CID 110096738) is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CCCCC4)CC3)n2)n[nH]1.
What is the InChIKey of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide?
The InChIKey is FMCWXGUBEKQSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O/c1-19-16-25(33-32-19)30-24-18-26(35-14-12-34(2)13-15-35)31-23(29-24)17-20-8-10-22(11-9-20)28-27(36)21-6-4-3-5-7-21/h16,18,20-22H,3-15,17H2,1-2H3,(H,28,36)(H2,29,30,31,32,33).
What are the key properties of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide?
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide has a molecular weight of 494.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclohexanecarboxamide is sourced from PubChem (CID 110096738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).