3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid

C25H35N3O4 — CID 146422315

IUPAC3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
SMILESCCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2[C@@H](CC)C2CCOCC2)cn1
InChIInChI=1S/C25H35N3O4/c1-4-17(14-24(29)30)19-7-8-22(21(5-2)18-9-11-31-12-10-18)23(13-19)28-20-15-26-25(27-16-20)32-6-3/h7-8,13,15-18,21,28H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17?,21-/m0/s1
InChIKeyLLPBFCSEVCUGMN-LFABVHOISA-N
MW441.57 g/mol
LogP5.51
Rot. Bonds11

About 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid (PubChem CID 146422315) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
PubChem CID146422315
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
SMILESCCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2[C@@H](CC)C2CCOCC2)cn1
InChIInChI=1S/C25H35N3O4/c1-4-17(14-24(29)30)19-7-8-22(21(5-2)18-9-11-31-12-10-18)23(13-19)28-20-15-26-25(27-16-20)32-6-3/h7-8,13,15-18,21,28H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17?,21-/m0/s1
InChIKeyLLPBFCSEVCUGMN-LFABVHOISA-N
XLogP5.51
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422379
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
CID 122594316
3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
CID 122586953
(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
CID 146423370
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422160

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid (CID 146422315) is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid is CCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2[C@@H](CC)C2CCOCC2)cn1.
What is the InChIKey of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?
The InChIKey is LLPBFCSEVCUGMN-LFABVHOISA-N. The full InChI is InChI=1S/C25H35N3O4/c1-4-17(14-24(29)30)19-7-8-22(21(5-2)18-9-11-31-12-10-18)23(13-19)28-20-15-26-25(27-16-20)32-6-3/h7-8,13,15-18,21,28H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17?,21-/m0/s1.
What are the key properties of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid is sourced from PubChem (CID 146422315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).