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

C31H35N9O3S — CID 71135012

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

2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide (PubChem CID 71135012) has the molecular formula C31H35N9O3S and a molecular weight of 613.75 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide
• PubChem CID: 71135012
• Molecular Formula: C31H35N9O3S
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.26
• IUPAC Name: 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide
• SMILES: CCCN(C(=O)c1ccnc(N)n1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O
• InChI: InChI=1S/C31H35N9O3S/c1-4-17-39(30(41)26-15-16-34-31(33)38-26)22(5-2)12-14-25-27(44(3,42)43)28(32)40-29(37-25)23(19-36-40)21-11-13-24(35-18-21)20-9-7-6-8-10-20/h6-11,13,15-16,18-19,22H,4-5,12,14,17,32H2,1-3H3,(H2,33,34,38)/t22-/m1/s1
• InChIKey: NSIUSONNYACCGI-JOCHJYFZSA-N
• XLogP: 4.08
• TPSA: 175.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide (CID 71135012) is 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide is CCCN(C(=O)c1ccnc(N)n1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O.

What is the InChIKey of 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide?

The InChIKey is NSIUSONNYACCGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H35N9O3S/c1-4-17-39(30(41)26-15-16-34-31(33)38-26)22(5-2)12-14-25-27(44(3,42)43)28(32)40-29(37-25)23(19-36-40)21-11-13-24(35-18-21)20-9-7-6-8-10-20/h6-11,13,15-16,18-19,22H,4-5,12,14,17,32H2,1-3H3,(H2,33,34,38)/t22-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide?

2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide has a molecular weight of 613.75 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propylpyrimidine-4-carboxamide is sourced from PubChem (CID 71135012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).