7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane

C16H22ClFN4 — CID 176951731

IUPAC7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
SMILESC.Cc1c(Cl)ncc2c(N3CCCCC(C)C3)nc(F)nc12
InChIInChI=1S/C15H18ClFN4.CH4/c1-9-5-3-4-6-21(8-9)14-11-7-18-13(16)10(2)12(11)19-15(17)20-14;/h7,9H,3-6,8H2,1-2H3;1H4
InChIKeyBKQBSLLXGJFTIN-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.39
Rot. Bonds1

About 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane

7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane (PubChem CID 176951731) has the molecular formula C16H22ClFN4 and a molecular weight of 324.83 g/mol. Its IUPAC name is 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane.

Molecular Properties

Compound Name7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
PubChem CID176951731
Molecular FormulaC16H22ClFN4
Molecular Weight324.83 g/mol
Exact Mass324.15
IUPAC Name7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
SMILESC.Cc1c(Cl)ncc2c(N3CCCCC(C)C3)nc(F)nc12
InChIInChI=1S/C15H18ClFN4.CH4/c1-9-5-3-4-6-21(8-9)14-11-7-18-13(16)10(2)12(11)19-15(17)20-14;/h7,9H,3-6,8H2,1-2H3;1H4
InChIKeyBKQBSLLXGJFTIN-UHFFFAOYSA-N
XLogP4.39
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-8-fluoro-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 164535217
(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776217
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
1-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164535261
2-chloro-4-[(3S)-3-methylpiperidin-1-yl]quinazoline
CID 42149941
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
5-bromo-4-chloro-2-(3-methylpiperidin-1-yl)pyrimidine
CID 130053500
6-methyl-4-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 91960994
7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 175975998
8-chloro-7-fluoro-2-methyl-4-(4-methylazocan-1-yl)-[1,3]oxazolo[4,5-c]quinoline
CID 123543134
2,7-dichloro-8-fluoro-4-(3-prop-2-enylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 170957455

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane?
The IUPAC name of 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane (CID 176951731) is 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane.
What is the SMILES notation for 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane?
The canonical SMILES for 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane is C.Cc1c(Cl)ncc2c(N3CCCCC(C)C3)nc(F)nc12.
What is the InChIKey of 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane?
The InChIKey is BKQBSLLXGJFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4.CH4/c1-9-5-3-4-6-21(8-9)14-11-7-18-13(16)10(2)12(11)19-15(17)20-14;/h7,9H,3-6,8H2,1-2H3;1H4.
What are the key properties of 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane?
7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane has a molecular weight of 324.83 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane is sourced from PubChem (CID 176951731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).