(1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile

C30H30F2N4O3 — CID 139460590

About (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile

(1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile (PubChem CID 139460590) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile
• PubChem CID: 139460590
• Molecular Formula: C30H30F2N4O3
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.23
• IUPAC Name: (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile
• SMILES: CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccc(CC4CC[C@H](C#N)C4)cc3)cc21
• InChI: InChI=1S/C30H30F2N4O3/c1-4-35-24-13-23(21-9-7-18(8-10-21)11-19-5-6-20(12-19)15-33)34-16-22(24)17-36(30(35)37)29-27(31)25(38-2)14-26(39-3)28(29)32/h7-10,13-14,16,19-20H,4-6,11-12,17H2,1-3H3/t19?,20-/m0/s1
• InChIKey: LBXQFZYDKDKPOL-ANYOKISRSA-N
• XLogP: 6.49
• TPSA: 78.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile?

The IUPAC name of (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile (CID 139460590) is (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile.

What is the SMILES notation for (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile?

The canonical SMILES for (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccc(CC4CC[C@H](C#N)C4)cc3)cc21.

What is the InChIKey of (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile?

The InChIKey is LBXQFZYDKDKPOL-ANYOKISRSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-4-35-24-13-23(21-9-7-18(8-10-21)11-19-5-6-20(12-19)15-33)34-16-22(24)17-36(30(35)37)29-27(31)25(38-2)14-26(39-3)28(29)32/h7-10,13-14,16,19-20H,4-6,11-12,17H2,1-3H3/t19?,20-/m0/s1.

What are the key properties of (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile?

(1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile has a molecular weight of 532.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 139460590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).