[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone

C23H23BrF2N4O3 — CID 123631477

About [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone

[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 123631477) has the molecular formula C23H23BrF2N4O3 and a molecular weight of 521.36 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
• PubChem CID: 123631477
• Molecular Formula: C23H23BrF2N4O3
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.09
• IUPAC Name: [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
• SMILES: O=C(c1cc(F)n(Cc2cccc(Br)c2)c1)c1cncnc1NC1CC(CCO)C(O)C1F
• InChI: InChI=1S/C23H23BrF2N4O3/c24-16-3-1-2-13(6-16)10-30-11-15(8-19(30)25)21(32)17-9-27-12-28-23(17)29-18-7-14(4-5-31)22(33)20(18)26/h1-3,6,8-9,11-12,14,18,20,22,31,33H,4-5,7,10H2,(H,27,28,29)
• InChIKey: BFLNWWQAUMEJHJ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?

The IUPAC name of [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone (CID 123631477) is [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone.

What is the SMILES notation for [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?

The canonical SMILES for [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone is O=C(c1cc(F)n(Cc2cccc(Br)c2)c1)c1cncnc1NC1CC(CCO)C(O)C1F.

What is the InChIKey of [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?

The InChIKey is BFLNWWQAUMEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N4O3/c24-16-3-1-2-13(6-16)10-30-11-15(8-19(30)25)21(32)17-9-27-12-28-23(17)29-18-7-14(4-5-31)22(33)20(18)26/h1-3,6,8-9,11-12,14,18,20,22,31,33H,4-5,7,10H2,(H,27,28,29).

What are the key properties of [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone?

[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 521.36 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 123631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).