1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H28N4O6 — CID 25007506

IUPAC1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)c1
InChIInChI=1S/C27H28N4O6/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)31(14-24(32)33)13-18-12-28-15-30-25(18)26(34)29-11-17-4-3-5-19(10-17)37-2/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H,29,34)(H,32,33)(H,35,36)
InChIKeyZAYKXZFAEBFDCF-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.00
Rot. Bonds10

About 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25007506) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25007506
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)c1
InChIInChI=1S/C27H28N4O6/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)31(14-24(32)33)13-18-12-28-15-30-25(18)26(34)29-11-17-4-3-5-19(10-17)37-2/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H,29,34)(H,32,33)(H,35,36)
InChIKeyZAYKXZFAEBFDCF-UHFFFAOYSA-N
XLogP3.00
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
CID 129077995
US10457669, Example 675
CID 129052985
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053157
US10457669, Example 1072
CID 129078139
(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078194
(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137478813
US10457669, Example 673
CID 129053380
US10457669, Example 834
CID 129077365
US10457669, Example 358
CID 129077673
US10457669, Example 359
CID 129077674
US10457669, Example 628
CID 129077717
US10457669, Example 356
CID 129077947

Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25007506) is 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)c1.
What is the InChIKey of 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZAYKXZFAEBFDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)31(14-24(32)33)13-18-12-28-15-30-25(18)26(34)29-11-17-4-3-5-19(10-17)37-2/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H,29,34)(H,32,33)(H,35,36).
What are the key properties of 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).