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

C18H21N9O — CID 122181629

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1
InChIInChI=1S/C18H21N9O/c1-26-10-15(14(8-19)25-26)23-18(28)11-9-21-27-7-6-16(24-17(11)27)22-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,24)(H,23,28)/t12-,13+/m0/s1
InChIKeyLXDDQHJOKPIMHL-QWHCGFSZSA-N
MW379.43 g/mol
LogP1.27
Rot. Bonds4

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122181629) has the molecular formula C18H21N9O and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122181629
Molecular FormulaC18H21N9O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1
InChIInChI=1S/C18H21N9O/c1-26-10-15(14(8-19)25-26)23-18(28)11-9-21-27-7-6-16(24-17(11)27)22-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,24)(H,23,28)/t12-,13+/m0/s1
InChIKeyLXDDQHJOKPIMHL-QWHCGFSZSA-N
XLogP1.27
TPSA138.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
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-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122181629) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LXDDQHJOKPIMHL-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N9O/c1-26-10-15(14(8-19)25-26)23-18(28)11-9-21-27-7-6-16(24-17(11)27)22-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,24)(H,23,28)/t12-,13+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 379.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 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-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122181629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).