(2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid

C16H12F3N5O2 — CID 135368368

IUPAC(2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid
SMILESC[C@](Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H12F3N5O2/c1-15(14(25)26,16(17,18)19)24-13-10-4-7-21-8-11(10)22-12(23-13)9-2-5-20-6-3-9/h2-8H,1H3,(H,25,26)(H,22,23,24)/t15-/m0/s1
InChIKeyPYEVQSJFZMQBQW-HNNXBMFYSA-N
MW363.30 g/mol
LogP2.90
Rot. Bonds4

About (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid

(2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 135368368) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID135368368
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name(2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid
SMILESC[C@](Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H12F3N5O2/c1-15(14(25)26,16(17,18)19)24-13-10-4-7-21-8-11(10)22-12(23-13)9-2-5-20-6-3-9/h2-8H,1H3,(H,25,26)(H,22,23,24)/t15-/m0/s1
InChIKeyPYEVQSJFZMQBQW-HNNXBMFYSA-N
XLogP2.90
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
CID 135368371
2-[[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]amino]acetic acid
CID 135368674
N-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 135368753
2-methyl-1-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propoxy]propan-2-ol
CID 135368578
N-propyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 135368629
2-N,2-N,2-trimethyl-1-N-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)propane-1,2-diamine
CID 135368085
1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
CID 172774618
N-tert-butyl-2-[3-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 135390680
2-methyl-4-N-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)pentane-2,4-diamine
CID 152578272
2-phenyl-N-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 11771006
3,3,3-trifluoro-2-methyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 79795224
[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea
CID 86716626

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid (CID 135368368) is (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid is C[C@](Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is PYEVQSJFZMQBQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c1-15(14(25)26,16(17,18)19)24-13-10-4-7-21-8-11(10)22-12(23-13)9-2-5-20-6-3-9/h2-8H,1H3,(H,25,26)(H,22,23,24)/t15-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
(2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 363.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 135368368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).