1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one

C23H32N6O2 — CID 25234944

IUPAC1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
SMILESCCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12
InChIInChI=1S/C23H32N6O2/c1-3-17-14-25-29-21(24-13-16-9-10-28(4-2)22(31)11-16)12-20(27-23(17)29)26-19-8-6-5-7-18(19)15-30/h9-12,14,18-19,24,30H,3-8,13,15H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeySFWKWOGKLFJSDP-OALUTQOASA-N
MW424.55 g/mol
LogP3.05
Rot. Bonds8

About 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one

1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one (PubChem CID 25234944) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
PubChem CID25234944
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
SMILESCCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12
InChIInChI=1S/C23H32N6O2/c1-3-17-14-25-29-21(24-13-16-9-10-28(4-2)22(31)11-16)12-20(27-23(17)29)26-19-8-6-5-7-18(19)15-30/h9-12,14,18-19,24,30H,3-8,13,15H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeySFWKWOGKLFJSDP-OALUTQOASA-N
XLogP3.05
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?
The IUPAC name of 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one (CID 25234944) is 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?
The canonical SMILES for 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one is CCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.
What is the InChIKey of 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?
The InChIKey is SFWKWOGKLFJSDP-OALUTQOASA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-17-14-25-29-21(24-13-16-9-10-28(4-2)22(31)11-16)12-20(27-23(17)29)26-19-8-6-5-7-18(19)15-30/h9-12,14,18-19,24,30H,3-8,13,15H2,1-2H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?
1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one has a molecular weight of 424.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one is sourced from PubChem (CID 25234944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).