[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium

C33H32ClF2N6O2+ — CID 143138005

IUPAC[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium
SMILESCNC1(C)CCN(C(=O)c2ccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2F)CC1
InChIInChI=1S/C33H31ClF2N6O2/c1-33(37-2)11-13-42(14-12-33)31(43)23-10-8-21(16-26(23)36)40-32-39-18-19-17-38-30(28-25(35)5-4-6-27(28)44-3)24-15-20(34)7-9-22(24)29(19)41-32/h4-10,15-16,18,37H,11-14,17H2,1-3H3,(H,39,40,41)/p+1
InChIKeyXRMDEOCOIDQTPA-UHFFFAOYSA-O
MW618.11 g/mol
LogP5.18
Rot. Bonds6

About [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium

[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium (PubChem CID 143138005) has the molecular formula C33H32ClF2N6O2+ and a molecular weight of 618.11 g/mol. Its IUPAC name is [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium.

Molecular Properties

Compound Name[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium
PubChem CID143138005
Molecular FormulaC33H32ClF2N6O2+
Molecular Weight618.11 g/mol
Exact Mass617.22
IUPAC Name[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium
SMILESCNC1(C)CCN(C(=O)c2ccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2F)CC1
InChIInChI=1S/C33H31ClF2N6O2/c1-33(37-2)11-13-42(14-12-33)31(43)23-10-8-21(16-26(23)36)40-32-39-18-19-17-38-30(28-25(35)5-4-6-27(28)44-3)24-15-20(34)7-9-22(24)29(19)41-32/h4-10,15-16,18,37H,11-14,17H2,1-3H3,(H,39,40,41)/p+1
InChIKeyXRMDEOCOIDQTPA-UHFFFAOYSA-O
XLogP5.18
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium with MolForge

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Related Compounds

Alisertib
CID 24771867
alisertib sodium anhydrous
CID 66819785
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11526006
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724985
Alisertib Sodium
CID 56843791
sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate
CID 122180358
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 54580035
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 54582058
N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide
CID 171342936
N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
CID 171343903
[4-[[4-(4-Fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 171344297

Frequently Asked Questions

What is the IUPAC name of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?
The IUPAC name of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium (CID 143138005) is [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium.
What is the SMILES notation for [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?
The canonical SMILES for [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium is CNC1(C)CCN(C(=O)c2ccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2F)CC1.
What is the InChIKey of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?
The InChIKey is XRMDEOCOIDQTPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31ClF2N6O2/c1-33(37-2)11-13-42(14-12-33)31(43)23-10-8-21(16-26(23)36)40-32-39-18-19-17-38-30(28-25(35)5-4-6-27(28)44-3)24-15-20(34)7-9-22(24)29(19)41-32/h4-10,15-16,18,37H,11-14,17H2,1-3H3,(H,39,40,41)/p+1.
What are the key properties of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?
[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium has a molecular weight of 618.11 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-fluoro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium is sourced from PubChem (CID 143138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).