4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol

C18H16Cl2FN5O — CID 156797223

IUPAC4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol
SMILESCC1(Cc2nc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O)CNC1
InChIInChI=1S/C18H16Cl2FN5O/c1-18(6-22-7-18)5-12-13(27)4-11-16(25-12)17(24-8-23-11)26-10-3-2-9(19)14(20)15(10)21/h2-4,8,22,27H,5-7H2,1H3,(H,23,24,26)
InChIKeyOOMYTHHZQRNYMG-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.07
Rot. Bonds4

About 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol

4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol (PubChem CID 156797223) has the molecular formula C18H16Cl2FN5O and a molecular weight of 408.26 g/mol. Its IUPAC name is 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol.

Molecular Properties

Compound Name4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol
PubChem CID156797223
Molecular FormulaC18H16Cl2FN5O
Molecular Weight408.26 g/mol
Exact Mass407.07
IUPAC Name4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol
SMILESCC1(Cc2nc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O)CNC1
InChIInChI=1S/C18H16Cl2FN5O/c1-18(6-22-7-18)5-12-13(27)4-11-16(25-12)17(24-8-23-11)26-10-3-2-9(19)14(20)15(10)21/h2-4,8,22,27H,5-7H2,1H3,(H,23,24,26)
InChIKeyOOMYTHHZQRNYMG-UHFFFAOYSA-N
XLogP4.07
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methylpyrido[3,2-d]pyrimidin-4-amine
CID 156505188
4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 156532083
N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
CID 166539742
methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate
CID 156505140
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538761
N-(3,4-dichloro-2-fluorophenyl)-6-[(3R)-piperidin-3-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540129
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
6-(azetidin-3-yl)-4-(3-chloro-2-fluoro-4-methylanilino)quinazolin-7-ol;ethane
CID 167487704
N-(3,4-dichloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166539801
4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenol
CID 166539277
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol?
The IUPAC name of 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol (CID 156797223) is 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol.
What is the SMILES notation for 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol?
The canonical SMILES for 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol is CC1(Cc2nc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O)CNC1.
What is the InChIKey of 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol?
The InChIKey is OOMYTHHZQRNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O/c1-18(6-22-7-18)5-12-13(27)4-11-16(25-12)17(24-8-23-11)26-10-3-2-9(19)14(20)15(10)21/h2-4,8,22,27H,5-7H2,1H3,(H,23,24,26).
What are the key properties of 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol?
4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol has a molecular weight of 408.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol is sourced from PubChem (CID 156797223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).