(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H29N5O3 — CID 169412417

IUPAC(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCCO)C[C@H]2CC[C@@H]1N2C(=O)c1cc2ncccn2n1
InChIInChI=1S/C21H29N5O3/c1-14(2)6-7-21(20(29)23-9-11-27)13-15-4-5-17(21)26(15)19(28)16-12-18-22-8-3-10-25(18)24-16/h3,8,10,12,14-15,17,27H,4-7,9,11,13H2,1-2H3,(H,23,29)/t15-,17+,21+/m1/s1
InChIKeyNTJATQWFNJLSQW-KUDFPVQQSA-N
MW399.50 g/mol
LogP1.64
Rot. Bonds7

About (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169412417) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169412417
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCCO)C[C@H]2CC[C@@H]1N2C(=O)c1cc2ncccn2n1
InChIInChI=1S/C21H29N5O3/c1-14(2)6-7-21(20(29)23-9-11-27)13-15-4-5-17(21)26(15)19(28)16-12-18-22-8-3-10-25(18)24-16/h3,8,10,12,14-15,17,27H,4-7,9,11,13H2,1-2H3,(H,23,29)/t15-,17+,21+/m1/s1
InChIKeyNTJATQWFNJLSQW-KUDFPVQQSA-N
XLogP1.64
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-(cis-3-{[(4,4,4-trifluorobutanoyl)amino]methyl}cyclohexyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 145935331
3-tert-butyl-1-methyl-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]pyrazole-5-carboxamide
CID 98066061
N-(2-methylcyclononyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 132147618
N-[(1S)-3-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 145030372
N-[4-(2-morpholin-4-ylethylcarbamoyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167401018
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416911
N-[1-(1-adamantyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416928
(4-methyl-5-{[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
CID 50980070
(2-Methylpyrazolo[1,5-a]pyrimidin-7-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 84575859
2-methyl-N-(2-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 84580713
7-[2-(2-Methylbutan-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 84593007
N-{cis-3-[4-cyclopropyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 91791268

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169412417) is (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)CC[C@]1(C(=O)NCCO)C[C@H]2CC[C@@H]1N2C(=O)c1cc2ncccn2n1.
What is the InChIKey of (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NTJATQWFNJLSQW-KUDFPVQQSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)6-7-21(20(29)23-9-11-27)13-15-4-5-17(21)26(15)19(28)16-12-18-22-8-3-10-25(18)24-16/h3,8,10,12,14-15,17,27H,4-7,9,11,13H2,1-2H3,(H,23,29)/t15-,17+,21+/m1/s1.
What are the key properties of (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169412417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).