[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium

C33H33ClF2N5O+ — CID 143138000

IUPAC[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium
SMILESCC1(C)CC(Oc2cccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)c2)CC(C)(C)N1
InChIInChI=1S/C33H32ClF2N5O/c1-32(2)15-23(16-33(3,4)41-32)42-22-8-5-7-21(14-22)39-31-38-18-19-17-37-30(28-26(35)9-6-10-27(28)36)25-13-20(34)11-12-24(25)29(19)40-31/h5-14,18,23,41H,15-17H2,1-4H3,(H,38,39,40)/p+1
InChIKeyHSRQBJXYTYQIQH-UHFFFAOYSA-O
MW589.11 g/mol
LogP6.64
Rot. Bonds5

About [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium

[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium (PubChem CID 143138000) has the molecular formula C33H33ClF2N5O+ and a molecular weight of 589.11 g/mol. Its IUPAC name is [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium.

Molecular Properties

Compound Name[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium
PubChem CID143138000
Molecular FormulaC33H33ClF2N5O+
Molecular Weight589.11 g/mol
Exact Mass588.23
IUPAC Name[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium
SMILESCC1(C)CC(Oc2cccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)c2)CC(C)(C)N1
InChIInChI=1S/C33H32ClF2N5O/c1-32(2)15-23(16-33(3,4)41-32)42-22-8-5-7-21(14-22)39-31-38-18-19-17-37-30(28-26(35)9-6-10-27(28)36)25-13-20(34)11-12-24(25)29(19)40-31/h5-14,18,23,41H,15-17H2,1-4H3,(H,38,39,40)/p+1
InChIKeyHSRQBJXYTYQIQH-UHFFFAOYSA-O
XLogP6.64
TPSA76.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 56.64
H-Bond Donors ≤ 52
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]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium with MolForge

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Related Compounds

4-(4-chlorophenyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-amine
CID 72194549
4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
CID 71453726
[4-(4-Chloro-phenyl)-pyrimidin-2-yl]-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 19966997
N-(3-phenyl-5-piperidin-4-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 118307603
4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 70687737
4-(3,4-dichlorophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 76318567
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 71457252
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine
CID 71459102
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-morpholin-4-ylpyrimidin-2-amine
CID 71459103
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine
CID 71460913
4,6-bis(4-chlorophenyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-amine
CID 72194687
4,6-bis(4-chlorophenyl)-N-[3-[2-[ethyl(2-methoxyethyl)amino]ethoxy]phenyl]pyrimidin-2-amine
CID 72194931

Frequently Asked Questions

What is the IUPAC name of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium?
The IUPAC name of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium (CID 143138000) is [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium.
What is the SMILES notation for [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium?
The canonical SMILES for [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium is CC1(C)CC(Oc2cccc([NH2+]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)c2)CC(C)(C)N1.
What is the InChIKey of [9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium?
The InChIKey is HSRQBJXYTYQIQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32ClF2N5O/c1-32(2)15-23(16-33(3,4)41-32)42-22-8-5-7-21(14-22)39-31-38-18-19-17-37-30(28-26(35)9-6-10-27(28)36)25-13-20(34)11-12-24(25)29(19)40-31/h5-14,18,23,41H,15-17H2,1-4H3,(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]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium?
[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium has a molecular weight of 589.11 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 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]-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]azanium is sourced from PubChem (CID 143138000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).