3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid

C25H23N5O3 — CID 69051988

IUPAC3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C25H23N5O3/c1-16-11-18(7-8-22(16)33-19-6-4-5-17(12-19)25(31)32)29-24-20-13-23(30-9-2-3-10-30)26-14-21(20)27-15-28-24/h4-8,11-15H,2-3,9-10H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyINJHYLFZANJJCF-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.17
Rot. Bonds6

About 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid

3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid (PubChem CID 69051988) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
PubChem CID69051988
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C25H23N5O3/c1-16-11-18(7-8-22(16)33-19-6-4-5-17(12-19)25(31)32)29-24-20-13-23(30-9-2-3-10-30)26-14-21(20)27-15-28-24/h4-8,11-15H,2-3,9-10H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyINJHYLFZANJJCF-UHFFFAOYSA-N
XLogP5.17
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid with MolForge

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Related Compounds

tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
CID 11318477
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
CID 69051856
N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]cyclopropanecarboxamide
CID 10300234
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
CID 11375738
cyclopentyl-[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]methanone
CID 11752667
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 69054200
N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
CID 10302751
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid?
The IUPAC name of 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid (CID 69051988) is 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid is Cc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid?
The InChIKey is INJHYLFZANJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-16-11-18(7-8-22(16)33-19-6-4-5-17(12-19)25(31)32)29-24-20-13-23(30-9-2-3-10-30)26-14-21(20)27-15-28-24/h4-8,11-15H,2-3,9-10H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid?
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid has a molecular weight of 441.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid is sourced from PubChem (CID 69051988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).