4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

C30H27ClF2N6O — CID 90460062

IUPAC4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1
InChIInChI=1S/C30H27ClF2N6O/c1-38(2)13-14-39(3)29(40)18-7-10-20(11-8-18)36-30-35-16-19-9-12-21-22(27-24(32)5-4-6-25(27)33)15-26(31)34-17-23(21)28(19)37-30/h4-8,10-12,15-17H,9,13-14H2,1-3H3,(H,35,36,37)
InChIKeyMPSWYAQRPKRIHT-UHFFFAOYSA-N
MW561.04 g/mol
LogP5.69
Rot. Bonds7

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 90460062) has the molecular formula C30H27ClF2N6O and a molecular weight of 561.04 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID90460062
Molecular FormulaC30H27ClF2N6O
Molecular Weight561.04 g/mol
Exact Mass560.19
IUPAC Name4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1
InChIInChI=1S/C30H27ClF2N6O/c1-38(2)13-14-39(3)29(40)18-7-10-20(11-8-18)36-30-35-16-19-9-12-21-22(27-24(32)5-4-6-25(27)33)15-26(31)34-17-23(21)28(19)37-30/h4-8,10-12,15-17H,9,13-14H2,1-3H3,(H,35,36,37)
InChIKeyMPSWYAQRPKRIHT-UHFFFAOYSA-N
XLogP5.69
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 90463519
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 71076503
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 90455969
(3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone
CID 71076617
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 71076504
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 71078066
4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide
CID 90460481
N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide
CID 154052725
(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
CID 71076459
[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 71076553
7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one
CID 90213022
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 90460062) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1.
What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is MPSWYAQRPKRIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N6O/c1-38(2)13-14-39(3)29(40)18-7-10-20(11-8-18)36-30-35-16-19-9-12-21-22(27-24(32)5-4-6-25(27)33)15-26(31)34-17-23(21)28(19)37-30/h4-8,10-12,15-17H,9,13-14H2,1-3H3,(H,35,36,37).
What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 561.04 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 90460062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).