3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

C29H34N10O3S — CID 71136323

IUPAC3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1nc(N)n[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C29H34N10O3S/c1-4-15-38(28(40)26-35-29(31)37-36-26)20(5-2)12-14-23-24(43(3,41)42)25(30)39-27(34-23)21(17-33-39)19-11-13-22(32-16-19)18-9-7-6-8-10-18/h6-11,13,16-17,20H,4-5,12,14-15,30H2,1-3H3,(H3,31,35,36,37)/t20-/m1/s1
InChIKeyZEFHSQTZOJJKIX-HXUWFJFHSA-N
MW602.73 g/mol
LogP3.41
Rot. Bonds11

About 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71136323) has the molecular formula C29H34N10O3S and a molecular weight of 602.73 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71136323
Molecular FormulaC29H34N10O3S
Molecular Weight602.73 g/mol
Exact Mass602.25
IUPAC Name3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1nc(N)n[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C29H34N10O3S/c1-4-15-38(28(40)26-35-29(31)37-36-26)20(5-2)12-14-23-24(43(3,41)42)25(30)39-27(34-23)21(17-33-39)19-11-13-22(32-16-19)18-9-7-6-8-10-18/h6-11,13,16-17,20H,4-5,12,14-15,30H2,1-3H3,(H3,31,35,36,37)/t20-/m1/s1
InChIKeyZEFHSQTZOJJKIX-HXUWFJFHSA-N
XLogP3.41
TPSA191.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71136323) is 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is CCCN(C(=O)c1nc(N)n[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZEFHSQTZOJJKIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N10O3S/c1-4-15-38(28(40)26-35-29(31)37-36-26)20(5-2)12-14-23-24(43(3,41)42)25(30)39-27(34-23)21(17-33-39)19-11-13-22(32-16-19)18-9-7-6-8-10-18/h6-11,13,16-17,20H,4-5,12,14-15,30H2,1-3H3,(H3,31,35,36,37)/t20-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 602.73 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71136323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).