4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid

C32H40ClF3N6O5 — CID 68671563

IUPAC4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39ClN6O3.C2HF3O2/c1-19(2)17-33-29(38)21-9-12-32-27-24(15-21)28(35-18-34-27)36-22-7-8-26(25(31)16-22)40-23-10-13-37(14-11-23)30(39)20-5-3-4-6-20;3-2(4,5)1(6)7/h7-8,15-16,18-20,23H,3-6,9-14,17H2,1-2H3,(H,33,38)(H2,32,34,35,36);(H,6,7)
InChIKeyNAELBMJXPYGHOF-UHFFFAOYSA-N
MW681.16 g/mol
LogP6.04
Rot. Bonds8

About 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68671563) has the molecular formula C32H40ClF3N6O5 and a molecular weight of 681.16 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68671563
Molecular FormulaC32H40ClF3N6O5
Molecular Weight681.16 g/mol
Exact Mass680.27
IUPAC Name4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39ClN6O3.C2HF3O2/c1-19(2)17-33-29(38)21-9-12-32-27-24(15-21)28(35-18-34-27)36-22-7-8-26(25(31)16-22)40-23-10-13-37(14-11-23)30(39)20-5-3-4-6-20;3-2(4,5)1(6)7/h7-8,15-16,18-20,23H,3-6,9-14,17H2,1-2H3,(H,33,38)(H2,32,34,35,36);(H,6,7)
InChIKeyNAELBMJXPYGHOF-UHFFFAOYSA-N
XLogP6.04
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 68670017
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(3-hydroxypropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484679
N-[2-(benzenesulfonyl)ethyl]-4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484681
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484767
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484739
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484707
4-[3-chloro-4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxyanilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 69175179
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-[2-(dimethylamino)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 143529745
[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
CID 11226183
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(furan-2-ylmethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 86645428
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484743
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-prop-2-enyl-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484815

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 68671563) is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NAELBMJXPYGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O3.C2HF3O2/c1-19(2)17-33-29(38)21-9-12-32-27-24(15-21)28(35-18-34-27)36-22-7-8-26(25(31)16-22)40-23-10-13-37(14-11-23)30(39)20-5-3-4-6-20;3-2(4,5)1(6)7/h7-8,15-16,18-20,23H,3-6,9-14,17H2,1-2H3,(H,33,38)(H2,32,34,35,36);(H,6,7).
What are the key properties of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 681.16 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68671563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).