(3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol

C23H25F3N6O — CID 70278352

About (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol

(3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol (PubChem CID 70278352) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol.

Molecular Properties

• Compound Name: (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol
• PubChem CID: 70278352
• Molecular Formula: C23H25F3N6O
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.20
• IUPAC Name: (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol
• SMILES: Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(N)c1
• InChI: InChI=1S/C23H25F3N6O/c1-14-2-4-20(17(27)10-14)32-8-6-19-16(12-32)22(30-13-29-19)31-18(7-9-33)15-3-5-21(28-11-15)23(24,25)26/h2-5,10-11,13,18,33H,6-9,12,27H2,1H3,(H,29,30,31)/t18-/m1/s1
• InChIKey: QMJZIPSYRFPCPT-GOSISDBHSA-N
• XLogP: 3.88
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol?

The IUPAC name of (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol (CID 70278352) is (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol.

What is the SMILES notation for (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol?

The canonical SMILES for (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol is Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(N)c1.

What is the InChIKey of (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol?

The InChIKey is QMJZIPSYRFPCPT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-14-2-4-20(17(27)10-14)32-8-6-19-16(12-32)22(30-13-29-19)31-18(7-9-33)15-3-5-21(28-11-15)23(24,25)26/h2-5,10-11,13,18,33H,6-9,12,27H2,1H3,(H,29,30,31)/t18-/m1/s1.

What are the key properties of (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol?

(3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol has a molecular weight of 458.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 70278352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).