1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

C20H27ClFN5O — CID 164534585

IUPAC1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCC1CCCN(c2nc(OCC3(CN(C)C)CC3)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C20H27ClFN5O/c1-13-5-4-8-27(10-13)18-14-9-23-17(21)15(22)16(14)24-19(25-18)28-12-20(6-7-20)11-26(2)3/h9,13H,4-8,10-12H2,1-3H3
InChIKeyCGWFGJMJEDUHOZ-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.77
Rot. Bonds6

About 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (PubChem CID 164534585) has the molecular formula C20H27ClFN5O and a molecular weight of 407.92 g/mol. Its IUPAC name is 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
PubChem CID164534585
Molecular FormulaC20H27ClFN5O
Molecular Weight407.92 g/mol
Exact Mass407.19
IUPAC Name1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCC1CCCN(c2nc(OCC3(CN(C)C)CC3)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C20H27ClFN5O/c1-13-5-4-8-27(10-13)18-14-9-23-17(21)15(22)16(14)24-19(25-18)28-12-20(6-7-20)11-26(2)3/h9,13H,4-8,10-12H2,1-3H3
InChIKeyCGWFGJMJEDUHOZ-UHFFFAOYSA-N
XLogP3.77
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidine
CID 135394745
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643833
tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969
2,7-Dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 154643976
Tert-butyl 6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 154644018
Tert-butyl 5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154644032
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
CID 154644043
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644066
Acetonitrile;tert-butyl 4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644124
Tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoro-pyrido[4,3-D]pyrimidin-4-YL)piperazine-1-carboxylate
CID 154644142
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
Tert-butyl 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 154644162

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (CID 164534585) is 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is CC1CCCN(c2nc(OCC3(CN(C)C)CC3)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is CGWFGJMJEDUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O/c1-13-5-4-8-27(10-13)18-14-9-23-17(21)15(22)16(14)24-19(25-18)28-12-20(6-7-20)11-26(2)3/h9,13H,4-8,10-12H2,1-3H3.
What are the key properties of 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 407.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 164534585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).