2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid

C27H30F3N5O2 — CID 24784927

IUPAC2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(C)C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C27H30F3N5O2/c1-16(2)22-33-21-12-15-35(24-20(27(28,29)30)6-5-13-31-24)14-11-19(21)23(34-22)32-18-9-7-17(8-10-18)26(3,4)25(36)37/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,36,37)(H,32,33,34)
InChIKeyWAEKLKAUACGKCX-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.72
Rot. Bonds6

About 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid

2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid (PubChem CID 24784927) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
PubChem CID24784927
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(C)C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C27H30F3N5O2/c1-16(2)22-33-21-12-15-35(24-20(27(28,29)30)6-5-13-31-24)14-11-19(21)23(34-22)32-18-9-7-17(8-10-18)26(3,4)25(36)37/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,36,37)(H,32,33,34)
InChIKeyWAEKLKAUACGKCX-UHFFFAOYSA-N
XLogP5.72
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid (CID 24784927) is 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid is CC(C)c1nc2c(c(Nc3ccc(C(C)(C)C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is WAEKLKAUACGKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-16(2)22-33-21-12-15-35(24-20(27(28,29)30)6-5-13-31-24)14-11-19(21)23(34-22)32-18-9-7-17(8-10-18)26(3,4)25(36)37/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,36,37)(H,32,33,34).
What are the key properties of 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?
2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 513.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 24784927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).