3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one

C21H32N8O — CID 122182488

IUPAC3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
SMILESCN1CCCC(c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C21H32N8O/c1-28-11-3-4-16(20(28)30)17-12-19(27-26-17)24-18-9-10-23-21(25-18)29(2)13-14-5-7-15(22)8-6-14/h9-10,12,14-16H,3-8,11,13,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyJZPCVBMXZYZXRZ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.23
Rot. Bonds6

About 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one

3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one (PubChem CID 122182488) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
PubChem CID122182488
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
SMILESCN1CCCC(c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C21H32N8O/c1-28-11-3-4-16(20(28)30)17-12-19(27-26-17)24-18-9-10-23-21(25-18)29(2)13-14-5-7-15(22)8-6-14/h9-10,12,14-16H,3-8,11,13,22H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyJZPCVBMXZYZXRZ-UHFFFAOYSA-N
XLogP2.23
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one?
The IUPAC name of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one (CID 122182488) is 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one is CN1CCCC(c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O.
What is the InChIKey of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one?
The InChIKey is JZPCVBMXZYZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O/c1-28-11-3-4-16(20(28)30)17-12-19(27-26-17)24-18-9-10-23-21(25-18)29(2)13-14-5-7-15(22)8-6-14/h9-10,12,14-16H,3-8,11,13,22H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one?
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one has a molecular weight of 412.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 122182488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).