1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one

C21H32N8O2 — CID 143575013

IUPAC1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one
SMILESCn1ncc(-c2ccnc(NC3CCC(NC(O)CN4CCCCC4=O)CC3)n2)c1N
InChIInChI=1S/C21H32N8O2/c1-28-20(22)16(12-24-28)17-9-10-23-21(27-17)26-15-7-5-14(6-8-15)25-18(30)13-29-11-3-2-4-19(29)31/h9-10,12,14-15,18,25,30H,2-8,11,13,22H2,1H3,(H,23,26,27)
InChIKeyGSAJZCRLQGEVRW-UHFFFAOYSA-N
MW428.54 g/mol
LogP1.10
Rot. Bonds7

About 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one

1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one (PubChem CID 143575013) has the molecular formula C21H32N8O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one
PubChem CID143575013
Molecular FormulaC21H32N8O2
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one
SMILESCn1ncc(-c2ccnc(NC3CCC(NC(O)CN4CCCCC4=O)CC3)n2)c1N
InChIInChI=1S/C21H32N8O2/c1-28-20(22)16(12-24-28)17-9-10-23-21(27-17)26-15-7-5-14(6-8-15)25-18(30)13-29-11-3-2-4-19(29)31/h9-10,12,14-15,18,25,30H,2-8,11,13,22H2,1H3,(H,23,26,27)
InChIKeyGSAJZCRLQGEVRW-UHFFFAOYSA-N
XLogP1.10
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea
CID 70313203
4-(5-amino-1-methylpyrazol-4-yl)-N-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrimidin-2-amine
CID 70312473
1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea
CID 143575034
N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole
CID 143574935
4-[[4-(1,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 143574911
4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
CID 126558959
4-[[4-(1-methyl-5-piperazin-1-ylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 143575101
4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-2-amine
CID 126558969
N-[4-[[4-(5-amino-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 143574848
1-[2-[[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-2-one
CID 131915588
1-[4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-2-one
CID 166271542
1-methyl-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-5-amine
CID 69399884

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
The IUPAC name of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one (CID 143575013) is 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one is Cn1ncc(-c2ccnc(NC3CCC(NC(O)CN4CCCCC4=O)CC3)n2)c1N.
What is the InChIKey of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
The InChIKey is GSAJZCRLQGEVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O2/c1-28-20(22)16(12-24-28)17-9-10-23-21(27-17)26-15-7-5-14(6-8-15)25-18(30)13-29-11-3-2-4-19(29)31/h9-10,12,14-15,18,25,30H,2-8,11,13,22H2,1H3,(H,23,26,27).
What are the key properties of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one has a molecular weight of 428.54 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one is sourced from PubChem (CID 143575013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).