[2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane

C22H25ClFN4O3P — CID 142381065

IUPAC[2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane
SMILESCOc1cc(OC)c(P)c(-c2nc(N3CCC(C)(OC)CC3)c3cc(Cl)ncc3n2)c1F
InChIInChI=1S/C22H25ClFN4O3P/c1-22(31-4)5-7-28(8-6-22)21-12-9-16(23)25-11-13(12)26-20(27-21)17-18(24)14(29-2)10-15(30-3)19(17)32/h9-11H,5-8,32H2,1-4H3
InChIKeyMICLERPXNNCTOB-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.01
Rot. Bonds5

About [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane

[2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane (PubChem CID 142381065) has the molecular formula C22H25ClFN4O3P and a molecular weight of 478.89 g/mol. Its IUPAC name is [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane.

Molecular Properties

Compound Name[2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane
PubChem CID142381065
Molecular FormulaC22H25ClFN4O3P
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC Name[2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane
SMILESCOc1cc(OC)c(P)c(-c2nc(N3CCC(C)(OC)CC3)c3cc(Cl)ncc3n2)c1F
InChIInChI=1S/C22H25ClFN4O3P/c1-22(31-4)5-7-28(8-6-22)21-12-9-16(23)25-11-13(12)26-20(27-21)17-18(24)14(29-2)10-15(30-3)19(17)32/h9-11H,5-8,32H2,1-4H3
InChIKeyMICLERPXNNCTOB-UHFFFAOYSA-N
XLogP4.01
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 135181401
6-[6-chloro-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 139385426
N-[(3R,4S)-4-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(3-methoxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135181049
6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine
CID 142381002
2-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(2,6-dimethylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-6-amine
CID 139396210
N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxy-3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135181048
2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidin-6-amine
CID 139395646
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(3,3-dimethylpyrrolidin-1-yl)-7-methyl-2,6-naphthyridine
CID 139395827
7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1,6-naphthyridin-2-amine
CID 155259775
1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 159474629
4-[7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-1-yl]morpholine
CID 135181397
N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide
CID 135181399

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane?
The IUPAC name of [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane (CID 142381065) is [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane.
What is the SMILES notation for [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane?
The canonical SMILES for [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane is COc1cc(OC)c(P)c(-c2nc(N3CCC(C)(OC)CC3)c3cc(Cl)ncc3n2)c1F.
What is the InChIKey of [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane?
The InChIKey is MICLERPXNNCTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN4O3P/c1-22(31-4)5-7-28(8-6-22)21-12-9-16(23)25-11-13(12)26-20(27-21)17-18(24)14(29-2)10-15(30-3)19(17)32/h9-11H,5-8,32H2,1-4H3.
What are the key properties of [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane?
[2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane has a molecular weight of 478.89 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-4-(4-methoxy-4-methylpiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-3-fluoro-4,6-dimethoxyphenyl]phosphane is sourced from PubChem (CID 142381065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).