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

C22H30N6O2 — CID 25234883

IUPAC5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12
InChIInChI=1S/C22H30N6O2/c1-3-16-12-24-28-20(23-11-15-8-9-21(30)27(2)13-15)10-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29/h8-10,12-13,17-18,23,29H,3-7,11,14H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyDXUWNAFTDOWIAV-ROUUACIJSA-N
MW410.52 g/mol
LogP2.57
Rot. Bonds7

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

5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 25234883) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
PubChem CID25234883
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12
InChIInChI=1S/C22H30N6O2/c1-3-16-12-24-28-20(23-11-15-8-9-21(30)27(2)13-15)10-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29/h8-10,12-13,17-18,23,29H,3-7,11,14H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyDXUWNAFTDOWIAV-ROUUACIJSA-N
XLogP2.57
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one (CID 25234883) is 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one is CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.
What is the InChIKey of 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The InChIKey is DXUWNAFTDOWIAV-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-16-12-24-28-20(23-11-15-8-9-21(30)27(2)13-15)10-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29/h8-10,12-13,17-18,23,29H,3-7,11,14H2,1-2H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 410.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 25234883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).