4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

C27H28ClN5O4 — CID 69151511

IUPAC4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
SMILESCC(C)(C)CNC(=O)c1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)O)CCN4)cc2Cl)cc1
InChIInChI=1S/C27H28ClN5O4/c1-27(2,3)14-30-25(34)16-4-7-19(8-5-16)37-22-9-6-18(13-21(22)28)33-24-20-12-17(26(35)36)10-11-29-23(20)31-15-32-24/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,30,34)(H,35,36)(H2,29,31,32,33)
InChIKeyDBBBNRPIIVJTIF-UHFFFAOYSA-N
MW522.01 g/mol
LogP5.73
Rot. Bonds7

About 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (PubChem CID 69151511) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
PubChem CID69151511
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Name4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
SMILESCC(C)(C)CNC(=O)c1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)O)CCN4)cc2Cl)cc1
InChIInChI=1S/C27H28ClN5O4/c1-27(2,3)14-30-25(34)16-4-7-19(8-5-16)37-22-9-6-18(13-21(22)28)33-24-20-12-17(26(35)36)10-11-29-23(20)31-15-32-24/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,30,34)(H,35,36)(H2,29,31,32,33)
InChIKeyDBBBNRPIIVJTIF-UHFFFAOYSA-N
XLogP5.73
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484759
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-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484614
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
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-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484702
methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
CID 59484811
2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 68669210
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-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484665
N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide
CID 59484588
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 71170937

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (CID 69151511) is 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is CC(C)(C)CNC(=O)c1ccc(Oc2ccc(Nc3ncnc4c3C=C(C(=O)O)CCN4)cc2Cl)cc1.
What is the InChIKey of 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
The InChIKey is DBBBNRPIIVJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-27(2,3)14-30-25(34)16-4-7-19(8-5-16)37-22-9-6-18(13-21(22)28)33-24-20-12-17(26(35)36)10-11-29-23(20)31-15-32-24/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,30,34)(H,35,36)(H2,29,31,32,33).
What are the key properties of 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid has a molecular weight of 522.01 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is sourced from PubChem (CID 69151511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).