2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

C31H25ClF2N6O2 — CID 164731141

About 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 164731141) has the molecular formula C31H25ClF2N6O2 and a molecular weight of 587.03 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 164731141
• Molecular Formula: C31H25ClF2N6O2
• Molecular Weight: 587.03 g/mol
• Exact Mass: 586.17
• IUPAC Name: 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: CC(C)Oc1ccc(-c2cn([C@@H](C)c3nc4ccc(Cl)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C31H25ClF2N6O2/c1-16(2)42-24-9-7-18(12-23(24)34)22-14-39(30-27(22)29(35)36-15-37-30)17(3)28-26(19-5-4-6-21(33)11-19)31(41)40-13-20(32)8-10-25(40)38-28/h4-17H,1-3H3,(H2,35,36,37)/t17-/m0/s1
• InChIKey: PNOWKMKQKBYWQJ-KRWDZBQOSA-N
• XLogP: 6.68
• TPSA: 100.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.03
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (CID 164731141) is 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is CC(C)Oc1ccc(-c2cn([C@@H](C)c3nc4ccc(Cl)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.

What is the InChIKey of 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is PNOWKMKQKBYWQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H25ClF2N6O2/c1-16(2)42-24-9-7-18(12-23(24)34)22-14-39(30-27(22)29(35)36-15-37-30)17(3)28-26(19-5-4-6-21(33)11-19)31(41)40-13-20(32)8-10-25(40)38-28/h4-17H,1-3H3,(H2,35,36,37)/t17-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 587.03 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164731141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).