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

C16H12F3N5O2 — CID 135368370

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCC(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)
InChIKeyPYEVQSJFZMQBQW-UHFFFAOYSA-N
MW363.30 g/mol
LogP2.90
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 135368370) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID135368370
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCC(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)
InChIKeyPYEVQSJFZMQBQW-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid (CID 135368370) is 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 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid is CC(Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is PYEVQSJFZMQBQW-UHFFFAOYSA-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).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
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 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 135368370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).