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

C27H29N5O5 — CID 25007507

IUPAC1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(N)=O)C2CCc3c2ccc(C(=O)O)c3C)c1
InChIInChI=1S/C27H29N5O5/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)32(14-24(28)33)13-18-12-29-15-31-25(18)26(34)30-11-17-4-3-5-19(10-17)37-2/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H2,28,33)(H,30,34)(H,35,36)
InChIKeyTUXWAAALIZDPBK-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.40
Rot. Bonds10

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

1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25007507) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25007507
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(N)=O)C2CCc3c2ccc(C(=O)O)c3C)c1
InChIInChI=1S/C27H29N5O5/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)32(14-24(28)33)13-18-12-29-15-31-25(18)26(34)30-11-17-4-3-5-19(10-17)37-2/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H2,28,33)(H,30,34)(H,35,36)
InChIKeyTUXWAAALIZDPBK-UHFFFAOYSA-N
XLogP2.40
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2-amino-2-oxoethyl)-[[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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25007507) is 1-[(2-amino-2-oxoethyl)-[[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-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[(2-amino-2-oxoethyl)-[[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(N)=O)C2CCc3c2ccc(C(=O)O)c3C)c1.
What is the InChIKey of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is TUXWAAALIZDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)32(14-24(28)33)13-18-12-29-15-31-25(18)26(34)30-11-17-4-3-5-19(10-17)37-2/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H2,28,33)(H,30,34)(H,35,36).
What are the key properties of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 503.56 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25007507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).