1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone

C35H31FN10O — CID 58142797

About 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone

1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 58142797) has the molecular formula C35H31FN10O and a molecular weight of 626.70 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 58142797
• Molecular Formula: C35H31FN10O
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.27
• IUPAC Name: 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
• SMILES: O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccncc5)c4cc3n2)C1)N1C[C@H]2C[C@@H]1CN2c1ccc(-c2ncc(F)cn2)cc1
• InChI: InChI=1S/C35H31FN10O/c36-25-15-39-34(40-16-25)22-1-3-26(4-2-22)45-18-28-12-27(45)19-46(28)32(47)20-44-10-7-23(17-44)35-38-14-24-11-31-29(13-30(24)41-35)33(43-42-31)21-5-8-37-9-6-21/h1-6,8-9,11,13-16,23,27-28H,7,10,12,17-20H2,(H,42,43)/t23-,27-,28-/m1/s1
• InChIKey: MVBBOYHCUHNOGP-XTBZXYEFSA-N
• XLogP: 4.44
• TPSA: 119.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone (CID 58142797) is 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccncc5)c4cc3n2)C1)N1C[C@H]2C[C@@H]1CN2c1ccc(-c2ncc(F)cn2)cc1.

What is the InChIKey of 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is MVBBOYHCUHNOGP-XTBZXYEFSA-N. The full InChI is InChI=1S/C35H31FN10O/c36-25-15-39-34(40-16-25)22-1-3-26(4-2-22)45-18-28-12-27(45)19-46(28)32(47)20-44-10-7-23(17-44)35-38-14-24-11-31-29(13-30(24)41-35)33(43-42-31)21-5-8-37-9-6-21/h1-6,8-9,11,13-16,23,27-28H,7,10,12,17-20H2,(H,42,43)/t23-,27-,28-/m1/s1.

What are the key properties of 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 626.70 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,4R)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58142797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).