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

C24H36N8O — CID 110096737

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CC4)CC3)n2)n[nH]1
InChIInChI=1S/C24H36N8O/c1-16-13-22(30-29-16)27-21-15-23(32-11-9-31(2)10-12-32)28-20(26-21)14-17-3-7-19(8-4-17)25-24(33)18-5-6-18/h13,15,17-19H,3-12,14H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyUSMFJYZYPLTXMK-UHFFFAOYSA-N
MW452.61 g/mol
LogP2.63
Rot. Bonds7

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

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 110096737) has the molecular formula C24H36N8O and a molecular weight of 452.61 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide
PubChem CID110096737
Molecular FormulaC24H36N8O
Molecular Weight452.61 g/mol
Exact Mass452.30
IUPAC NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CC4)CC3)n2)n[nH]1
InChIInChI=1S/C24H36N8O/c1-16-13-22(30-29-16)27-21-15-23(32-11-9-31(2)10-12-32)28-20(26-21)14-17-3-7-19(8-4-17)25-24(33)18-5-6-18/h13,15,17-19H,3-12,14H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyUSMFJYZYPLTXMK-UHFFFAOYSA-N
XLogP2.63
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 52.63
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]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide (CID 110096737) is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CC4)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]cyclopropanecarboxamide?
The InChIKey is USMFJYZYPLTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O/c1-16-13-22(30-29-16)27-21-15-23(32-11-9-31(2)10-12-32)28-20(26-21)14-17-3-7-19(8-4-17)25-24(33)18-5-6-18/h13,15,17-19H,3-12,14H2,1-2H3,(H,25,33)(H2,26,27,28,29,30).
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]cyclopropanecarboxamide?
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 452.61 g/mol, XLogP of 2.63, 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]cyclopropanecarboxamide is sourced from PubChem (CID 110096737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).