(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol

C13H13Cl2FN4O — CID 170554128

IUPAC(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
SMILESCc1nc(Cl)c(F)c2nc(Cl)nc(N3CCC[C@@H](O)C3)c12
InChIInChI=1S/C13H13Cl2FN4O/c1-6-8-10(9(16)11(14)17-6)18-13(15)19-12(8)20-4-2-3-7(21)5-20/h7,21H,2-5H2,1H3/t7-/m1/s1
InChIKeyNAMKNBGETWTUBE-SSDOTTSWSA-N
MW331.18 g/mol
LogP2.74
Rot. Bonds1

About (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol

(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol (PubChem CID 170554128) has the molecular formula C13H13Cl2FN4O and a molecular weight of 331.18 g/mol. Its IUPAC name is (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
PubChem CID170554128
Molecular FormulaC13H13Cl2FN4O
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
SMILESCc1nc(Cl)c(F)c2nc(Cl)nc(N3CCC[C@@H](O)C3)c12
InChIInChI=1S/C13H13Cl2FN4O/c1-6-8-10(9(16)11(14)17-6)18-13(15)19-12(8)20-4-2-3-7(21)5-20/h7,21H,2-5H2,1H3/t7-/m1/s1
InChIKeyNAMKNBGETWTUBE-SSDOTTSWSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
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-(2,5-dihydropyrrol-1-yl)-8-fluoro-5-methylpyrido[4,3-d]pyrimidine
CID 171783382
1-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164535261
(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170554152
1-(3,5,6-trichloro-2-pyridinyl)piperidin-3-ol
CID 102750356
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 171783298
7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 175975998
2-(3-hydroxypiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658799
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170554090
2,7-dichloro-8-fluoro-4-(3-prop-2-enylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 170957455
4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine
CID 171783337

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The IUPAC name of (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol (CID 170554128) is (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol.
What is the SMILES notation for (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The canonical SMILES for (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol is Cc1nc(Cl)c(F)c2nc(Cl)nc(N3CCC[C@@H](O)C3)c12.
What is the InChIKey of (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The InChIKey is NAMKNBGETWTUBE-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O/c1-6-8-10(9(16)11(14)17-6)18-13(15)19-12(8)20-4-2-3-7(21)5-20/h7,21H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol has a molecular weight of 331.18 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol is sourced from PubChem (CID 170554128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).