5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H27N9O2 — CID 122515235

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1
InChIInChI=1S/C20H27N9O2/c1-11(2)29-10-15(17(27-29)18(22)30)25-20(31)12-9-23-28-8-7-16(26-19(12)28)24-14-6-4-3-5-13(14)21/h7-11,13-14H,3-6,21H2,1-2H3,(H2,22,30)(H,24,26)(H,25,31)/t13-,14+/m0/s1
InChIKeyOYPLBGHGJNADIU-UONOGXRCSA-N
MW425.50 g/mol
LogP1.54
Rot. Bonds6

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122515235) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122515235
Molecular FormulaC20H27N9O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1
InChIInChI=1S/C20H27N9O2/c1-11(2)29-10-15(17(27-29)18(22)30)25-20(31)12-9-23-28-8-7-16(26-19(12)28)24-14-6-4-3-5-13(14)21/h7-11,13-14H,3-6,21H2,1-2H3,(H2,22,30)(H,24,26)(H,25,31)/t13-,14+/m0/s1
InChIKeyOYPLBGHGJNADIU-UONOGXRCSA-N
XLogP1.54
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122515235) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)n1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OYPLBGHGJNADIU-UONOGXRCSA-N. The full InChI is InChI=1S/C20H27N9O2/c1-11(2)29-10-15(17(27-29)18(22)30)25-20(31)12-9-23-28-8-7-16(26-19(12)28)24-14-6-4-3-5-13(14)21/h7-11,13-14H,3-6,21H2,1-2H3,(H2,22,30)(H,24,26)(H,25,31)/t13-,14+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122515235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).