3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid

C26H29N3O4 — CID 66915658

IUPAC3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cc(-c3ccc(CCC(=O)O)cc3)ncn2)cc1OC1CCCC1
InChIInChI=1S/C26H29N3O4/c1-32-23-12-8-19(14-24(23)33-21-4-2-3-5-21)16-27-25-15-22(28-17-29-25)20-10-6-18(7-11-20)9-13-26(30)31/h6-8,10-12,14-15,17,21H,2-5,9,13,16H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyGGCCIGOSVXHKGE-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.10
Rot. Bonds10

About 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid

3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 66915658) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID66915658
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cc(-c3ccc(CCC(=O)O)cc3)ncn2)cc1OC1CCCC1
InChIInChI=1S/C26H29N3O4/c1-32-23-12-8-19(14-24(23)33-21-4-2-3-5-21)16-27-25-15-22(28-17-29-25)20-10-6-18(7-11-20)9-13-26(30)31/h6-8,10-12,14-15,17,21H,2-5,9,13,16H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyGGCCIGOSVXHKGE-UHFFFAOYSA-N
XLogP5.10
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
CID 66823785
(2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid
CID 174614650
2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 150826206
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690
N-cyclohexyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109342014
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
N-cyclohexyl-2-[(3,4-dimethoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109166273
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid (CID 66915658) is 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(CNc2cc(-c3ccc(CCC(=O)O)cc3)ncn2)cc1OC1CCCC1.
What is the InChIKey of 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is GGCCIGOSVXHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-23-12-8-19(14-24(23)33-21-4-2-3-5-21)16-27-25-15-22(28-17-29-25)20-10-6-18(7-11-20)9-13-26(30)31/h6-8,10-12,14-15,17,21H,2-5,9,13,16H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid?
3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66915658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).