2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine

C18H20Cl2FN5 — CID 156645727

IUPAC2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESCC1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC(C)N1C1(C)C2CC21
InChIInChI=1S/C18H20Cl2FN5/c1-8-6-25(7-9(2)26(8)18(3)11-4-12(11)18)16-10-5-22-15(19)13(21)14(10)23-17(20)24-16/h5,8-9,11-12H,4,6-7H2,1-3H3
InChIKeyYJICNCAJNIFUJR-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.78
Rot. Bonds2

About 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine

2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 156645727) has the molecular formula C18H20Cl2FN5 and a molecular weight of 396.30 g/mol. Its IUPAC name is 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID156645727
Molecular FormulaC18H20Cl2FN5
Molecular Weight396.30 g/mol
Exact Mass395.11
IUPAC Name2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESCC1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC(C)N1C1(C)C2CC21
InChIInChI=1S/C18H20Cl2FN5/c1-8-6-25(7-9(2)26(8)18(3)11-4-12(11)18)16-10-5-22-15(19)13(21)14(10)23-17(20)24-16/h5,8-9,11-12H,4,6-7H2,1-3H3
InChIKeyYJICNCAJNIFUJR-UHFFFAOYSA-N
XLogP3.78
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 175943159
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
CID 174143355
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 174032785
2,7-dichloro-8-fluoro-4-methylpyrido[4,3-d]pyrimidine
CID 167120223

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine (CID 156645727) is 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine is CC1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC(C)N1C1(C)C2CC21.
What is the InChIKey of 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is YJICNCAJNIFUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN5/c1-8-6-25(7-9(2)26(8)18(3)11-4-12(11)18)16-10-5-22-15(19)13(21)14(10)23-17(20)24-16/h5,8-9,11-12H,4,6-7H2,1-3H3.
What are the key properties of 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 396.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).