2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine

C12H12Cl2FN5 — CID 154643976

IUPAC2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C12H12Cl2FN5/c1-19-2-4-20(5-3-19)11-7-6-16-10(13)8(15)9(7)17-12(14)18-11/h6H,2-5H2,1H3
InChIKeyOJJAKRGCJUJKQX-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.22
Rot. Bonds1

About 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine

2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine (PubChem CID 154643976) has the molecular formula C12H12Cl2FN5 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
PubChem CID154643976
Molecular FormulaC12H12Cl2FN5
Molecular Weight316.17 g/mol
Exact Mass315.05
IUPAC Name2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C12H12Cl2FN5/c1-19-2-4-20(5-3-19)11-7-6-16-10(13)8(15)9(7)17-12(14)18-11/h6H,2-5H2,1H3
InChIKeyOJJAKRGCJUJKQX-UHFFFAOYSA-N
XLogP2.22
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

7-Chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]quinoline
CID 117826045
2,4,7-Trichloro-8-fluoropyrido(4,3-d)pyrimidine
CID 154644243
US11458138, Example 131
CID 135368302
US10196391, Example 113
CID 121455904
Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
US10196391, Example 114
CID 121455934
US10196391, Example 45
CID 121455961
US10196391, Example 36
CID 121456045
5-Chloropyrido[4,3-d]pyrimidine
CID 55265596
5-Chloro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine
CID 45106185
2-(Azepan-1-yl)-5-chloropyrido[4,3-d]pyrimidine
CID 45106209
6-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 2773911

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine (CID 154643976) is 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine is CN1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC1.
What is the InChIKey of 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine?
The InChIKey is OJJAKRGCJUJKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN5/c1-19-2-4-20(5-3-19)11-7-6-16-10(13)8(15)9(7)17-12(14)18-11/h6H,2-5H2,1H3.
What are the key properties of 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine?
2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 316.17 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 154643976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).