1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H29N5O4 — CID 70308964

IUPAC1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cccc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C27H29N5O4/c1-16-4-3-5-18(10-16)12-29-26(34)23-11-19(30-15-31-23)13-32(14-25(28)33)24-9-8-20-17(2)21(27(35)36)6-7-22(20)24/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H2,28,33)(H,29,34)(H,35,36)
InChIKeyXSIJOGRBWFKLDX-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.70
Rot. Bonds9

About 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 70308964) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID70308964
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cccc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C27H29N5O4/c1-16-4-3-5-18(10-16)12-29-26(34)23-11-19(30-15-31-23)13-32(14-25(28)33)24-9-8-20-17(2)21(27(35)36)6-7-22(20)24/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H2,28,33)(H,29,34)(H,35,36)
InChIKeyXSIJOGRBWFKLDX-UHFFFAOYSA-N
XLogP2.70
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 70308964) is 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cccc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1.
What is the InChIKey of 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is XSIJOGRBWFKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16-4-3-5-18(10-16)12-29-26(34)23-11-19(30-15-31-23)13-32(14-25(28)33)24-9-8-20-17(2)21(27(35)36)6-7-22(20)24/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H2,28,33)(H,29,34)(H,35,36).
What are the key properties of 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-oxoethyl)-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 70308964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).