N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

C27H24FN7O3 — CID 162356300

About N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide

N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (PubChem CID 162356300) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
• PubChem CID: 162356300
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCC4)cc1F)cn2CCO
• InChI: InChI=1S/C27H24FN7O3/c28-20-13-16(8-9-18(20)19-14-33(11-12-36)25-22(19)24(29)30-15-31-25)32-26(37)23-21-7-4-10-34(21)35(27(23)38)17-5-2-1-3-6-17/h1-3,5-6,8-9,13-15,36H,4,7,10-12H2,(H,32,37)(H2,29,30,31)
• InChIKey: IYPTYLTZUNNFJY-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 132.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide (CID 162356300) is N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is Nc1ncnc2c1c(-c1ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCC4)cc1F)cn2CCO.

What is the InChIKey of N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

The InChIKey is IYPTYLTZUNNFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-20-13-16(8-9-18(20)19-14-33(11-12-36)25-22(19)24(29)30-15-31-25)32-26(37)23-21-7-4-10-34(21)35(27(23)38)17-5-2-1-3-6-17/h1-3,5-6,8-9,13-15,36H,4,7,10-12H2,(H,32,37)(H2,29,30,31).

What are the key properties of N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide?

N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 513.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 162356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).