6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C27H25F3N8O — CID 58275537

About 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58275537) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 58275537
• Molecular Formula: C27H25F3N8O
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: CC(C)Oc1ccc(-c2ccc3nc(NCc4ccc(-n5cccn5)cc4)nc(NCC(F)(F)F)c3n2)cn1
• InChI: InChI=1S/C27H25F3N8O/c1-17(2)39-23-11-6-19(15-31-23)21-9-10-22-24(35-21)25(33-16-27(28,29)30)37-26(36-22)32-14-18-4-7-20(8-5-18)38-13-3-12-34-38/h3-13,15,17H,14,16H2,1-2H3,(H2,32,33,36,37)
• InChIKey: MJWMXWICZUQTNQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 58275537) is 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is CC(C)Oc1ccc(-c2ccc3nc(NCc4ccc(-n5cccn5)cc4)nc(NCC(F)(F)F)c3n2)cn1.

What is the InChIKey of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is MJWMXWICZUQTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-17(2)39-23-11-6-19(15-31-23)21-9-10-22-24(35-21)25(33-16-27(28,29)30)37-26(36-22)32-14-18-4-7-20(8-5-18)38-13-3-12-34-38/h3-13,15,17H,14,16H2,1-2H3,(H2,32,33,36,37).

What are the key properties of 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?

6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 534.55 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).