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

C26H26FN5O4 — CID 25003926

IUPAC1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H26FN5O4/c1-15-8-16(2-6-21(15)27)11-29-25(34)22-10-19(30-14-31-22)12-32(13-24(28)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H2,28,33)(H,29,34)(H,35,36)
InChIKeyFNZVLHROFGJDQB-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.53
Rot. Bonds9

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

1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25003926) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25003926
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H26FN5O4/c1-15-8-16(2-6-21(15)27)11-29-25(34)22-10-19(30-14-31-22)12-32(13-24(28)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H2,28,33)(H,29,34)(H,35,36)
InChIKeyFNZVLHROFGJDQB-UHFFFAOYSA-N
XLogP2.53
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.53
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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25003926) is 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F.
What is the InChIKey of 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is FNZVLHROFGJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-15-8-16(2-6-21(15)27)11-29-25(34)22-10-19(30-14-31-22)12-32(13-24(28)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H2,28,33)(H,29,34)(H,35,36).
What are the key properties of 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 491.52 g/mol, XLogP of 2.53, 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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25003926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).