(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol

C13H13Cl2FN4O — CID 164534900

IUPAC(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol
SMILESC[C@@H]1[C@H](O)CCCN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C13H13Cl2FN4O/c1-6-8(21)3-2-4-20(6)12-7-5-17-11(14)9(16)10(7)18-13(15)19-12/h5-6,8,21H,2-4H2,1H3/t6-,8-/m1/s1
InChIKeyDACIMWSXJZHQCW-HTRCEHHLSA-N
MW331.18 g/mol
LogP2.82
Rot. Bonds1

About (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol

(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol (PubChem CID 164534900) has the molecular formula C13H13Cl2FN4O and a molecular weight of 331.18 g/mol. Its IUPAC name is (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol.

Molecular Properties

Compound Name(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol
PubChem CID164534900
Molecular FormulaC13H13Cl2FN4O
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol
SMILESC[C@@H]1[C@H](O)CCCN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C13H13Cl2FN4O/c1-6-8(21)3-2-4-20(6)12-7-5-17-11(14)9(16)10(7)18-13(15)19-12/h5-6,8,21H,2-4H2,1H3/t6-,8-/m1/s1
InChIKeyDACIMWSXJZHQCW-HTRCEHHLSA-N
XLogP2.82
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol 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

1-[2-(4-Chloro-2,5-difluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
CID 140214338
2,7-Dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 154643976
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl (3S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154644266
tert-butyl (2R,5S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 154644434
tert-butyl (2R)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 154644586
(2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 154984366
tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154990616
tert-butyl (2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 154990691
2,7-Dichloro-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
CID 154990721
Tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate
CID 155211089
(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol?
The IUPAC name of (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol (CID 164534900) is (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol.
What is the SMILES notation for (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol?
The canonical SMILES for (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol is C[C@@H]1[C@H](O)CCCN1c1nc(Cl)nc2c(F)c(Cl)ncc12.
What is the InChIKey of (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol?
The InChIKey is DACIMWSXJZHQCW-HTRCEHHLSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O/c1-6-8(21)3-2-4-20(6)12-7-5-17-11(14)9(16)10(7)18-13(15)19-12/h5-6,8,21H,2-4H2,1H3/t6-,8-/m1/s1.
What are the key properties of (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol?
(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol has a molecular weight of 331.18 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol is sourced from PubChem (CID 164534900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).