4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane

C25H20ClN5O2 — CID 160550806

IUPAC4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
SMILESC.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccn2)=NC3)cc1
InChIInChI=1S/C24H16ClN5O2.CH4/c25-16-6-9-18-19(11-16)22(20-3-1-2-10-26-20)27-12-15-13-28-24(30-21(15)18)29-17-7-4-14(5-8-17)23(31)32;/h1-11,13H,12H2,(H,31,32)(H,28,29,30);1H4
InChIKeyQYAUJNMPOHBEBP-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.62
Rot. Bonds4

About 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane

4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane (PubChem CID 160550806) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane.

Molecular Properties

Compound Name4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
PubChem CID160550806
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
SMILESC.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccn2)=NC3)cc1
InChIInChI=1S/C24H16ClN5O2.CH4/c25-16-6-9-18-19(11-16)22(20-3-1-2-10-26-20)27-12-15-13-28-24(30-21(15)18)29-17-7-4-14(5-8-17)23(31)32;/h1-11,13H,12H2,(H,31,32)(H,28,29,30);1H4
InChIKeyQYAUJNMPOHBEBP-UHFFFAOYSA-N
XLogP5.62
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane
CID 158190780
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(3-fluoro-2-pyridinyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone;methane
CID 161125450
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 147431487
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 163960202
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 24738257
4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 89316347
9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
CID 159465156
N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane
CID 158094355
1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
CID 161309860

Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane?
The IUPAC name of 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane (CID 160550806) is 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane.
What is the SMILES notation for 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane?
The canonical SMILES for 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane is C.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccn2)=NC3)cc1.
What is the InChIKey of 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane?
The InChIKey is QYAUJNMPOHBEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O2.CH4/c25-16-6-9-18-19(11-16)22(20-3-1-2-10-26-20)27-12-15-13-28-24(30-21(15)18)29-17-7-4-14(5-8-17)23(31)32;/h1-11,13H,12H2,(H,31,32)(H,28,29,30);1H4.
What are the key properties of 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane?
4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane has a molecular weight of 457.92 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane is sourced from PubChem (CID 160550806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).