5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile

C29H20F2N8OS — CID 52932173

About 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile

5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 52932173) has the molecular formula C29H20F2N8OS and a molecular weight of 566.60 g/mol. Its IUPAC name is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
• PubChem CID: 52932173
• Molecular Formula: C29H20F2N8OS
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.14
• IUPAC Name: 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
• SMILES: C[C@@H](c1ccc(F)c(F)c1)n1cnc2c(C#N)cnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O
• InChI: InChI=1S/C29H20F2N8OS/c1-15(16-2-5-21(30)22(31)9-16)39-14-38-26-18(10-32)11-34-28(25(26)29(39)40)35-12-19-4-7-24(41-19)17-3-6-23-20(8-17)27(33)37-13-36-23/h2-9,11,13-15H,12H2,1H3,(H,34,35)(H2,33,36,37)/t15-/m0/s1
• InChIKey: UHPYZYPQBMWBOU-HNNXBMFYSA-N
• XLogP: 5.42
• TPSA: 135.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?

The IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile (CID 52932173) is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile.

What is the SMILES notation for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?

The canonical SMILES for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile is C[C@@H](c1ccc(F)c(F)c1)n1cnc2c(C#N)cnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O.

What is the InChIKey of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?

The InChIKey is UHPYZYPQBMWBOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H20F2N8OS/c1-15(16-2-5-21(30)22(31)9-16)39-14-38-26-18(10-32)11-34-28(25(26)29(39)40)35-12-19-4-7-24(41-19)17-3-6-23-20(8-17)27(33)37-13-36-23/h2-9,11,13-15H,12H2,1H3,(H,34,35)(H2,33,36,37)/t15-/m0/s1.

What are the key properties of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?

5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 566.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 52932173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).