[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium

C33H32ClF2N6O+ — CID 149147672

IUPAC[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium
SMILESCN(C)C1(C)CCN(C(=O)c2ccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1
InChIInChI=1S/C33H31ClF2N6O/c1-33(41(2)3)13-15-42(16-14-33)31(43)20-7-10-23(11-8-20)39-32-38-19-21-18-37-30(28-26(35)5-4-6-27(28)36)25-17-22(34)9-12-24(25)29(21)40-32/h4-12,17,19H,13-16,18H2,1-3H3,(H,38,39,40)/p+1
InChIKeyRLEKDRSCNZHLAK-UHFFFAOYSA-O
MW602.11 g/mol
LogP5.51
Rot. Bonds5

About [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium

[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium (PubChem CID 149147672) has the molecular formula C33H32ClF2N6O+ and a molecular weight of 602.11 g/mol. Its IUPAC name is [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium.

Molecular Properties

Compound Name[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium
PubChem CID149147672
Molecular FormulaC33H32ClF2N6O+
Molecular Weight602.11 g/mol
Exact Mass601.23
IUPAC Name[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium
SMILESCN(C)C1(C)CCN(C(=O)c2ccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1
InChIInChI=1S/C33H31ClF2N6O/c1-33(41(2)3)13-15-42(16-14-33)31(43)20-7-10-23(11-8-20)39-32-38-19-21-18-37-30(28-26(35)5-4-6-27(28)36)25-17-22(34)9-12-24(25)29(21)40-32/h4-12,17,19H,13-16,18H2,1-3H3,(H,38,39,40)/p+1
InChIKeyRLEKDRSCNZHLAK-UHFFFAOYSA-O
XLogP5.51
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium with MolForge

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Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide
CID 42628077
2-(5-Chloro-2-Methylphenyl)-1-Methyl-5-(2-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 76210601
CID 155521505
CID 155521505
CID 155559311
CID 155559311
4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-chlorobenzamide
CID 24877438
6-(2-Chloro-6-methyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390941
4-[(9-Chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 56946693
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
CID 71555942
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide
CID 71556002
N-(2,6-dimethylphenyl)-4-[[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]amino]benzamide
CID 72725628

Frequently Asked Questions

What is the IUPAC name of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium?
The IUPAC name of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium (CID 149147672) is [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium.
What is the SMILES notation for [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium?
The canonical SMILES for [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium is CN(C)C1(C)CCN(C(=O)c2ccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1.
What is the InChIKey of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium?
The InChIKey is RLEKDRSCNZHLAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31ClF2N6O/c1-33(41(2)3)13-15-42(16-14-33)31(43)20-7-10-23(11-8-20)39-32-38-19-21-18-37-30(28-26(35)5-4-6-27(28)36)25-17-22(34)9-12-24(25)29(21)40-32/h4-12,17,19H,13-16,18H2,1-3H3,(H,38,39,40)/p+1.
What are the key properties of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium?
[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium has a molecular weight of 602.11 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium is sourced from PubChem (CID 149147672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).