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

C27H28FN5O4 — CID 25004604

IUPAC1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C27H28FN5O4/c1-15-9-17(3-7-22(15)28)11-30-26(35)23-10-18(31-14-32-23)12-33(13-25(29)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24/h3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H2,29,34)(H,30,35)(H,36,37)
InChIKeyMLMTXJHISKFKEX-UHFFFAOYSA-N
MW505.55 g/mol
LogP2.84
Rot. Bonds9

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

1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25004604) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25004604
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C27H28FN5O4/c1-15-9-17(3-7-22(15)28)11-30-26(35)23-10-18(31-14-32-23)12-33(13-25(29)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24/h3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H2,29,34)(H,30,35)(H,36,37)
InChIKeyMLMTXJHISKFKEX-UHFFFAOYSA-N
XLogP2.84
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-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)-[[6-[(4-fluoro-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25004604) is 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-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-[(4-fluoro-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F.
What is the InChIKey of 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MLMTXJHISKFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-15-9-17(3-7-22(15)28)11-30-26(35)23-10-18(31-14-32-23)12-33(13-25(29)34)24-8-6-19-16(2)20(27(36)37)4-5-21(19)24/h3-5,7,9-10,14,24H,6,8,11-13H2,1-2H3,(H2,29,34)(H,30,35)(H,36,37).
What are the key properties of 1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 2.84, 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]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25004604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).