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

C26H40N8O — CID 110096946

IUPACcyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCCN(C(=O)C4CCCCC4)C3)n2)n[nH]1
InChIInChI=1S/C26H40N8O/c1-19-15-24(31-30-19)28-23-17-25(33-13-11-32(2)12-14-33)29-22(27-23)16-20-7-6-10-34(18-20)26(35)21-8-4-3-5-9-21/h15,17,20-21H,3-14,16,18H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyVTLOGKQHPNCQNW-UHFFFAOYSA-N
MW480.66 g/mol
LogP3.36
Rot. Bonds6

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

cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 110096946) has the molecular formula C26H40N8O and a molecular weight of 480.66 g/mol. Its IUPAC name is cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID110096946
Molecular FormulaC26H40N8O
Molecular Weight480.66 g/mol
Exact Mass480.33
IUPAC Namecyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCCN(C(=O)C4CCCCC4)C3)n2)n[nH]1
InChIInChI=1S/C26H40N8O/c1-19-15-24(31-30-19)28-23-17-25(33-13-11-32(2)12-14-33)29-22(27-23)16-20-7-6-10-34(18-20)26(35)21-8-4-3-5-9-21/h15,17,20-21H,3-14,16,18H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyVTLOGKQHPNCQNW-UHFFFAOYSA-N
XLogP3.36
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (CID 110096946) is cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCCN(C(=O)C4CCCCC4)C3)n2)n[nH]1.
What is the InChIKey of cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is VTLOGKQHPNCQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O/c1-19-15-24(31-30-19)28-23-17-25(33-13-11-32(2)12-14-33)29-22(27-23)16-20-7-6-10-34(18-20)26(35)21-8-4-3-5-9-21/h15,17,20-21H,3-14,16,18H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 480.66 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 110096946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).