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

C29H25ClF2N6O — CID 159100603

IUPAC2-[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
SMILESC.OC1CN=C(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)NC1
InChIInChI=1S/C28H21ClF2N6O.CH4/c29-17-6-9-20-21(10-17)26(24-22(30)2-1-3-23(24)31)32-11-16-12-35-28(37-25(16)20)36-18-7-4-15(5-8-18)27-33-13-19(38)14-34-27;/h1-10,12,19,38H,11,13-14H2,(H,33,34)(H,35,36,37);1H4
InChIKeyKDFNROJDZIVPCI-UHFFFAOYSA-N
MW547.01 g/mol
LogP5.52
Rot. Bonds4

About 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

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 (PubChem CID 159100603) has the molecular formula C29H25ClF2N6O and a molecular weight of 547.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159100603
Molecular FormulaC29H25ClF2N6O
Molecular Weight547.01 g/mol
Exact Mass546.17
IUPAC Name2-[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
SMILESC.OC1CN=C(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)NC1
InChIInChI=1S/C28H21ClF2N6O.CH4/c29-17-6-9-20-21(10-17)26(24-22(30)2-1-3-23(24)31)32-11-16-12-35-28(37-25(16)20)36-18-7-4-15(5-8-18)27-33-13-19(38)14-34-27;/h1-10,12,19,38H,11,13-14H2,(H,33,34)(H,35,36,37);1H4
InChIKeyKDFNROJDZIVPCI-UHFFFAOYSA-N
XLogP5.52
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
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
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
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
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
ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate
CID 89339317
[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
9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 176538127
[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
9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
CID 159465156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.OC1CN=C(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)NC1.
What is the InChIKey of 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?
The InChIKey is KDFNROJDZIVPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2N6O.CH4/c29-17-6-9-20-21(10-17)26(24-22(30)2-1-3-23(24)31)32-11-16-12-35-28(37-25(16)20)36-18-7-4-15(5-8-18)27-33-13-19(38)14-34-27;/h1-10,12,19,38H,11,13-14H2,(H,33,34)(H,35,36,37);1H4.
What are the key properties of 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?
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 has a molecular weight of 547.01 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159100603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).