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

C19H25N9O3 — CID 122540818

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1nn(CCO)cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12
InChIInChI=1S/C19H25N9O3/c20-12-3-1-2-4-13(12)23-15-5-6-28-18(25-15)11(9-22-28)19(31)24-14-10-27(7-8-29)26-16(14)17(21)30/h5-6,9-10,12-13,29H,1-4,7-8,20H2,(H2,21,30)(H,23,25)(H,24,31)/t12-,13+/m0/s1
InChIKeyKTZAKGPWQVPVGF-QWHCGFSZSA-N
MW427.47 g/mol
LogP-0.05
Rot. Bonds7

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122540818) has the molecular formula C19H25N9O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122540818
Molecular FormulaC19H25N9O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1nn(CCO)cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12
InChIInChI=1S/C19H25N9O3/c20-12-3-1-2-4-13(12)23-15-5-6-28-18(25-15)11(9-22-28)19(31)24-14-10-27(7-8-29)26-16(14)17(21)30/h5-6,9-10,12-13,29H,1-4,7-8,20H2,(H2,21,30)(H,23,25)(H,24,31)/t12-,13+/m0/s1
InChIKeyKTZAKGPWQVPVGF-QWHCGFSZSA-N
XLogP-0.05
TPSA178.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122540818) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1nn(CCO)cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KTZAKGPWQVPVGF-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25N9O3/c20-12-3-1-2-4-13(12)23-15-5-6-28-18(25-15)11(9-22-28)19(31)24-14-10-27(7-8-29)26-16(14)17(21)30/h5-6,9-10,12-13,29H,1-4,7-8,20H2,(H2,21,30)(H,23,25)(H,24,31)/t12-,13+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 427.47 g/mol, XLogP of -0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122540818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).