8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C18H17F2N5O2 — CID 139396194

About 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 139396194) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

• Compound Name: 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
• PubChem CID: 139396194
• Molecular Formula: C18H17F2N5O2
• Molecular Weight: 373.36 g/mol
• Exact Mass: 373.14
• IUPAC Name: 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
• SMILES: COc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NC3CC3)n2)c1F
• InChI: InChI=1S/C18H17F2N5O2/c1-26-11-6-12(27-2)15(20)13(14(11)19)10-5-8-7-22-18(21)25-16(8)17(24-10)23-9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,23,24)(H2,21,22,25)
• InChIKey: XIULNKSNEZRRKA-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 95.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.36
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?

The IUPAC name of 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 139396194) is 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

What is the SMILES notation for 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?

The canonical SMILES for 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NC3CC3)n2)c1F.

What is the InChIKey of 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?

The InChIKey is XIULNKSNEZRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-26-11-6-12(27-2)15(20)13(14(11)19)10-5-8-7-22-18(21)25-16(8)17(24-10)23-9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,23,24)(H2,21,22,25).

What are the key properties of 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine?

8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 373.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 139396194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).