N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide

C27H27N9O2 — CID 71135054

About N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide

N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71135054) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 71135054
• Molecular Formula: C27H27N9O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide
• SMILES: C/C=C\N(C(=O)c1ncn[nH]1)[C@H](C)C[C@@H](O)c1cc(N)n2ncc(-c3ccc(-c4ccccc4)nc3)c2n1
• InChI: InChI=1S/C27H27N9O2/c1-3-11-35(27(38)25-30-16-31-34-25)17(2)12-23(37)22-13-24(28)36-26(33-22)20(15-32-36)19-9-10-21(29-14-19)18-7-5-4-6-8-18/h3-11,13-17,23,37H,12,28H2,1-2H3,(H,30,31,34)/b11-3-/t17-,23-/m1/s1
• InChIKey: QNXRCOPKLICCJP-XGXBWZSESA-N
• XLogP: 3.65
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide (CID 71135054) is N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide is C/C=C\N(C(=O)c1ncn[nH]1)[C@H](C)C[C@@H](O)c1cc(N)n2ncc(-c3ccc(-c4ccccc4)nc3)c2n1.

What is the InChIKey of N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is QNXRCOPKLICCJP-XGXBWZSESA-N. The full InChI is InChI=1S/C27H27N9O2/c1-3-11-35(27(38)25-30-16-31-34-25)17(2)12-23(37)22-13-24(28)36-26(33-22)20(15-32-36)19-9-10-21(29-14-19)18-7-5-4-6-8-18/h3-11,13-17,23,37H,12,28H2,1-2H3,(H,30,31,34)/b11-3-/t17-,23-/m1/s1.

What are the key properties of N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide?

N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R)-4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxybutan-2-yl]-N-[(Z)-prop-1-enyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71135054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).