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

C17H21ClN8O — CID 122196179

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIInChI=1S/C17H21ClN8O/c1-25-9-13(15(18)24-25)22-17(27)10-8-20-26-7-6-14(23-16(10)26)21-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H,21,23)(H,22,27)/t11-,12+/m0/s1
InChIKeyUSPNMMQFVJAHQF-NWDGAFQWSA-N
MW388.86 g/mol
LogP2.05
Rot. Bonds4

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122196179) has the molecular formula C17H21ClN8O and a molecular weight of 388.86 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122196179
Molecular FormulaC17H21ClN8O
Molecular Weight388.86 g/mol
Exact Mass388.15
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIInChI=1S/C17H21ClN8O/c1-25-9-13(15(18)24-25)22-17(27)10-8-20-26-7-6-14(23-16(10)26)21-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H,21,23)(H,22,27)/t11-,12+/m0/s1
InChIKeyUSPNMMQFVJAHQF-NWDGAFQWSA-N
XLogP2.05
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122196179) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-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-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-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(Cl)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is USPNMMQFVJAHQF-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21ClN8O/c1-25-9-13(15(18)24-25)22-17(27)10-8-20-26-7-6-14(23-16(10)26)21-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H,21,23)(H,22,27)/t11-,12+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122196179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).