[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone

C23H27ClF3N5O3 — CID 155686857

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone (PubChem CID 155686857) has the molecular formula C23H27ClF3N5O3 and a molecular weight of 513.95 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone
• PubChem CID: 155686857
• Molecular Formula: C23H27ClF3N5O3
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.18
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone
• SMILES: COC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCCOC1
• InChI: InChI=1S/C23H27ClF3N5O3/c1-13(14-8-15(23(25,26)27)10-16(28)9-14)29-19-17-11-32(6-4-18(17)30-21(24)31-19)20(33)22(34-2)5-3-7-35-12-22/h8-10,13H,3-7,11-12,28H2,1-2H3,(H,29,30,31)/t13-,22?/m1/s1
• InChIKey: REZOTCUEUVANBK-BXWDTWGJSA-N
• XLogP: 3.98
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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 [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone (CID 155686857) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone is COC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCCOC1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone?

The InChIKey is REZOTCUEUVANBK-BXWDTWGJSA-N. The full InChI is InChI=1S/C23H27ClF3N5O3/c1-13(14-8-15(23(25,26)27)10-16(28)9-14)29-19-17-11-32(6-4-18(17)30-21(24)31-19)20(33)22(34-2)5-3-7-35-12-22/h8-10,13H,3-7,11-12,28H2,1-2H3,(H,29,30,31)/t13-,22?/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone has a molecular weight of 513.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone is sourced from PubChem (CID 155686857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).