2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid

C29H33F3N6O2 — CID 52943954

IUPAC2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C29H33F3N6O2/c1-28(2,26(39)40)19-8-10-20(11-9-19)34-24-21-12-17-37(25-22(29(30,31)32)7-6-14-33-25)18-13-23(21)35-27(36-24)38-15-4-3-5-16-38/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,39,40)(H,34,35,36)
InChIKeyMTRRARFCGONWPC-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.59
Rot. Bonds6

About 2-methyl-2-[4-[[2-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid (PubChem CID 52943954) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
PubChem CID52943954
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Name2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C29H33F3N6O2/c1-28(2,26(39)40)19-8-10-20(11-9-19)34-24-21-12-17-37(25-22(29(30,31)32)7-6-14-33-25)18-13-23(21)35-27(36-24)38-15-4-3-5-16-38/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,39,40)(H,34,35,36)
InChIKeyMTRRARFCGONWPC-UHFFFAOYSA-N
XLogP5.59
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[4-[[2-piperidin-1-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-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid (CID 52943954) is 2-methyl-2-[4-[[2-piperidin-1-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-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is MTRRARFCGONWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-28(2,26(39)40)19-8-10-20(11-9-19)34-24-21-12-17-37(25-22(29(30,31)32)7-6-14-33-25)18-13-23(21)35-27(36-24)38-15-4-3-5-16-38/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,39,40)(H,34,35,36).
What are the key properties of 2-methyl-2-[4-[[2-piperidin-1-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-piperidin-1-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 554.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-piperidin-1-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 52943954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).