2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane

C27H21ClF2N6O — CID 158445847

IUPAC2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane
SMILESC.NCc1nc2cc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)ccc2o1
InChIInChI=1S/C26H17ClF2N6O.CH4/c27-14-4-6-16-17(8-14)25(23-18(28)2-1-3-19(23)29)31-11-13-12-32-26(35-24(13)16)33-15-5-7-21-20(9-15)34-22(10-30)36-21;/h1-9,12H,10-11,30H2,(H,32,33,35);1H4
InChIKeyHDJNYFGZAJYUGJ-UHFFFAOYSA-N
MW518.96 g/mol
LogP6.41
Rot. Bonds4

About 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane

2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane (PubChem CID 158445847) has the molecular formula C27H21ClF2N6O and a molecular weight of 518.96 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane.

Molecular Properties

Compound Name2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane
PubChem CID158445847
Molecular FormulaC27H21ClF2N6O
Molecular Weight518.96 g/mol
Exact Mass518.14
IUPAC Name2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane
SMILESC.NCc1nc2cc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)ccc2o1
InChIInChI=1S/C26H17ClF2N6O.CH4/c27-14-4-6-16-17(8-14)25(23-18(28)2-1-3-19(23)29)31-11-13-12-32-26(35-24(13)16)33-15-5-7-21-20(9-15)34-22(10-30)36-21;/h1-9,12H,10-11,30H2,(H,32,33,35);1H4
InChIKeyHDJNYFGZAJYUGJ-UHFFFAOYSA-N
XLogP6.41
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane with MolForge

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Related Compounds

9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
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
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
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
[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
[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
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
CID 134564958
sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoate
CID 66819785
3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane
CID 160558559

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane?
The IUPAC name of 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane (CID 158445847) is 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane.
What is the SMILES notation for 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane?
The canonical SMILES for 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane is C.NCc1nc2cc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)ccc2o1.
What is the InChIKey of 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane?
The InChIKey is HDJNYFGZAJYUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF2N6O.CH4/c27-14-4-6-16-17(8-14)25(23-18(28)2-1-3-19(23)29)31-11-13-12-32-26(35-24(13)16)33-15-5-7-21-20(9-15)34-22(10-30)36-21;/h1-9,12H,10-11,30H2,(H,32,33,35);1H4.
What are the key properties of 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane?
2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane has a molecular weight of 518.96 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane is sourced from PubChem (CID 158445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).