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

C23H27ClF3N5O2 — CID 155686789

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone (PubChem CID 155686789) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 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]-[1-(methoxymethyl)cyclobutyl]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]-[1-(methoxymethyl)cyclobutyl]methanone
• PubChem CID: 155686789
• Molecular Formula: C23H27ClF3N5O2
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.18
• 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]-[1-(methoxymethyl)cyclobutyl]methanone
• SMILES: COCC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1
• InChI: InChI=1S/C23H27ClF3N5O2/c1-13(14-8-15(23(25,26)27)10-16(28)9-14)29-19-17-11-32(7-4-18(17)30-21(24)31-19)20(33)22(12-34-2)5-3-6-22/h8-10,13H,3-7,11-12,28H2,1-2H3,(H,29,30,31)/t13-/m1/s1
• InChIKey: QVOVKDBUCHCIBE-CYBMUJFWSA-N
• XLogP: 4.61
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-[1-(methoxymethyl)cyclobutyl]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]-[1-(methoxymethyl)cyclobutyl]methanone (CID 155686789) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]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]-[1-(methoxymethyl)cyclobutyl]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]-[1-(methoxymethyl)cyclobutyl]methanone is COCC1(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1.

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]-[1-(methoxymethyl)cyclobutyl]methanone?

The InChIKey is QVOVKDBUCHCIBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c1-13(14-8-15(23(25,26)27)10-16(28)9-14)29-19-17-11-32(7-4-18(17)30-21(24)31-19)20(33)22(12-34-2)5-3-6-22/h8-10,13H,3-7,11-12,28H2,1-2H3,(H,29,30,31)/t13-/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]-[1-(methoxymethyl)cyclobutyl]methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone has a molecular weight of 497.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-[1-(methoxymethyl)cyclobutyl]methanone is sourced from PubChem (CID 155686789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).