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

C22H26F3N5O2 — CID 155688172

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)[C@H]1CCOC1)CC2
InChIInChI=1S/C22H26F3N5O2/c1-12(15-7-16(22(23,24)25)9-17(26)8-15)27-20-18-10-30(21(31)14-4-6-32-11-14)5-3-19(18)28-13(2)29-20/h7-9,12,14H,3-6,10-11,26H2,1-2H3,(H,27,28,29)/t12-,14+/m1/s1
InChIKeyJAQZMFVZKIVAAQ-OCCSQVGLSA-N
MW449.48 g/mol
LogP3.48
Rot. Bonds4

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 155688172) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID155688172
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)[C@H]1CCOC1)CC2
InChIInChI=1S/C22H26F3N5O2/c1-12(15-7-16(22(23,24)25)9-17(26)8-15)27-20-18-10-30(21(31)14-4-6-32-11-14)5-3-19(18)28-13(2)29-20/h7-9,12,14H,3-6,10-11,26H2,1-2H3,(H,27,28,29)/t12-,14+/m1/s1
InChIKeyJAQZMFVZKIVAAQ-OCCSQVGLSA-N
XLogP3.48
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone with MolForge

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Related Compounds

1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
US12053473, Example I-250
CID 155528296
US12053473, Example I-242
CID 155552960
US11168102, Example 6.
CID 156337370
N-[(4-Ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperidine-4-carboxamide
CID 91892480
1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-YL]-N-{[4-(propan-2-YL)phenyl]methyl}piperidine-4-carboxamide
CID 91908813
CID 155687064
CID 155687064
N-(3,5-dimethylphenyl)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809869
N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-2-phenylpropanamide
CID 91809872
N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-2-phenylbutanamide
CID 91809932
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 91892492
1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-YL]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 91892494

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone (CID 155688172) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone is Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)[C@H]1CCOC1)CC2.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is JAQZMFVZKIVAAQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-12(15-7-16(22(23,24)25)9-17(26)8-15)27-20-18-10-30(21(31)14-4-6-32-11-14)5-3-19(18)28-13(2)29-20/h7-9,12,14H,3-6,10-11,26H2,1-2H3,(H,27,28,29)/t12-,14+/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 449.48 g/mol, XLogP of 3.48, 4 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-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 155688172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).