2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol

C23H21ClFN5O2 — CID 145244552

IUPAC2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2nc3c(NCc4cccc(CO)c4)c(Cl)cnc3cc2F)cn1
InChIInChI=1S/C23H21ClFN5O2/c1-23(2,32)22-28-9-15(10-29-22)19-17(25)7-18-21(30-19)20(16(24)11-26-18)27-8-13-4-3-5-14(6-13)12-31/h3-7,9-11,31-32H,8,12H2,1-2H3,(H,26,27)
InChIKeyFTZJDTKGHPCJHN-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.21
Rot. Bonds6

About 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 145244552) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID145244552
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2nc3c(NCc4cccc(CO)c4)c(Cl)cnc3cc2F)cn1
InChIInChI=1S/C23H21ClFN5O2/c1-23(2,32)22-28-9-15(10-29-22)19-17(25)7-18-21(30-19)20(16(24)11-26-18)27-8-13-4-3-5-14(6-13)12-31/h3-7,9-11,31-32H,8,12H2,1-2H3,(H,26,27)
InChIKeyFTZJDTKGHPCJHN-UHFFFAOYSA-N
XLogP4.21
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Chloro-4-(dimethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 86716113
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645286
(2,4-Dichloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(3-methylimidazol-4-yl)methanol
CID 117869607
2-[5-[3-Chloro-4-[1-(2-fluorophenyl)ethylamino]-1,7-naphthyridin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531102
TNF-alpha-IN-2
CID 126532303
[3-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]methanol
CID 76321204
2-[5-[7-Chloro-8-[1-(2-fluorophenyl)ethylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
CID 162646703
[2-Chloro-4-(methylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 74222902
2-[[4-Chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-4-ylmethyl]-3-phenylquinolin-2-yl]-methylamino]ethanol
CID 118014429
(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
CID 71550221
US9732094, Example 27
CID 86291668
US10172859, Example 26
CID 86291868

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol (CID 145244552) is 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2nc3c(NCc4cccc(CO)c4)c(Cl)cnc3cc2F)cn1.
What is the InChIKey of 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is FTZJDTKGHPCJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-23(2,32)22-28-9-15(10-29-22)19-17(25)7-18-21(30-19)20(16(24)11-26-18)27-8-13-4-3-5-14(6-13)12-31/h3-7,9-11,31-32H,8,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 453.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-chloro-3-fluoro-8-[[3-(hydroxymethyl)phenyl]methylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 145244552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).