N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane

C31H30ClF2N7O — CID 158094355

IUPACN-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane
SMILESC.CN1CCN(C(=O)Nc2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1
InChIInChI=1S/C30H26ClF2N7O.CH4/c1-39-11-13-40(14-12-39)30(41)37-21-8-6-20(7-9-21)36-29-35-17-18-16-34-28(26-24(32)3-2-4-25(26)33)23-15-19(31)5-10-22(23)27(18)38-29;/h2-10,15,17H,11-14,16H2,1H3,(H,37,41)(H,35,36,38);1H4
InChIKeyFOMJPAFQEQDCRK-UHFFFAOYSA-N
MW590.08 g/mol
LogP6.59
Rot. Bonds4

About N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane

N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane (PubChem CID 158094355) has the molecular formula C31H30ClF2N7O and a molecular weight of 590.08 g/mol. Its IUPAC name is N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane.

Molecular Properties

Compound NameN-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane
PubChem CID158094355
Molecular FormulaC31H30ClF2N7O
Molecular Weight590.08 g/mol
Exact Mass589.22
IUPAC NameN-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane
SMILESC.CN1CCN(C(=O)Nc2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1
InChIInChI=1S/C30H26ClF2N7O.CH4/c1-39-11-13-40(14-12-39)30(41)37-21-8-6-20(7-9-21)36-29-35-17-18-16-34-28(26-24(32)3-2-4-25(26)33)23-15-19(31)5-10-22(23)27(18)38-29;/h2-10,15,17H,11-14,16H2,1H3,(H,37,41)(H,35,36,38);1H4
InChIKeyFOMJPAFQEQDCRK-UHFFFAOYSA-N
XLogP6.59
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane with MolForge

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Related Compounds

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
CID 159753952
1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-(dimethylamino)propan-2-one
CID 149409588
[2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane
CID 157456213
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;methane
CID 160695404
2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 24738256
(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 143138036
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane
CID 158859302
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1,4,5,6-tetrahydropyrimidin-5-ol;methane
CID 159100603

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane?
The IUPAC name of 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) is N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane.
What is the SMILES notation for N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane?
The canonical SMILES for N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane is C.CN1CCN(C(=O)Nc2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1.
What is the InChIKey of N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane?
The InChIKey is FOMJPAFQEQDCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N7O.CH4/c1-39-11-13-40(14-12-39)30(41)37-21-8-6-20(7-9-21)36-29-35-17-18-16-34-28(26-24(32)3-2-4-25(26)33)23-15-19(31)5-10-22(23)27(18)38-29;/h2-10,15,17H,11-14,16H2,1H3,(H,37,41)(H,35,36,38);1H4.
What are the key properties of N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane?
N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane has a molecular weight of 590.08 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane is sourced from PubChem (CID 158094355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).