2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid

C28H35N5O4 — CID 66823785

IUPAC2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N(C)C)n2)cc1OC1CCCC1
InChIInChI=1S/C28H35N5O4/c1-33(2)28-31-23(20-11-8-18(9-12-20)14-22(29)27(34)35)16-26(32-28)30-17-19-10-13-24(36-3)25(15-19)37-21-6-4-5-7-21/h8-13,15-16,21-22H,4-7,14,17,29H2,1-3H3,(H,34,35)(H,30,31,32)
InChIKeyKTUIEVNGYFDXIS-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.11
Rot. Bonds11

About 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 66823785) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID66823785
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N(C)C)n2)cc1OC1CCCC1
InChIInChI=1S/C28H35N5O4/c1-33(2)28-31-23(20-11-8-18(9-12-20)14-22(29)27(34)35)16-26(32-28)30-17-19-10-13-24(36-3)25(15-19)37-21-6-4-5-7-21/h8-13,15-16,21-22H,4-7,14,17,29H2,1-3H3,(H,34,35)(H,30,31,32)
InChIKeyKTUIEVNGYFDXIS-UHFFFAOYSA-N
XLogP4.11
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid with MolForge

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Related Compounds

LX-1031
CID 23633604
Bay-73-1449
CID 11743147
6-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethoxypyrimidin-4-amine
CID 11597347
(S)-2-(5-(3-((2-(4-ethylphenyl)-6-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439729
(2S)-2-[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-ylamino]-3-(4-methoxy-phenyl)-propionic acid
CID 53319215
(S)-2-amino-3-(4-(5-(3,4-dimethoxybenzylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894504
(S)-2-amino-3-(4-(6-(3-(cyclopentyloxy)-4-methoxybenzylamino)pyridazin-3-yl)phenyl)propanoic acid
CID 24894987
4-[[[4-(3-Methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724394
4-[[[4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724765
4-[[[4-(Benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724813
2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 66649442
US11407763, Example 89
CID 137531876

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid (CID 66823785) is 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(CNc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N(C)C)n2)cc1OC1CCCC1.
What is the InChIKey of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is KTUIEVNGYFDXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-33(2)28-31-23(20-11-8-18(9-12-20)14-22(29)27(34)35)16-26(32-28)30-17-19-10-13-24(36-3)25(15-19)37-21-6-4-5-7-21/h8-13,15-16,21-22H,4-7,14,17,29H2,1-3H3,(H,34,35)(H,30,31,32).
What are the key properties of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66823785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).