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

C27H28FN5O5 — CID 25006378

IUPAC1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C27H28FN5O5/c1-14-9-16(3-7-21(14)28)11-30-25(36)22-10-17(31-27(29)32-22)12-33(13-24(34)35)23-8-6-18-15(2)19(26(37)38)4-5-20(18)23/h3-5,7,9-10,23H,6,8,11-13H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H2,29,31,32)
InChIKeyGIUBGTXEGUSCQX-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.02
Rot. Bonds9

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

1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25006378) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25006378
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Name1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C27H28FN5O5/c1-14-9-16(3-7-21(14)28)11-30-25(36)22-10-17(31-27(29)32-22)12-33(13-24(34)35)23-8-6-18-15(2)19(26(37)38)4-5-20(18)23/h3-5,7,9-10,23H,6,8,11-13H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H2,29,31,32)
InChIKeyGIUBGTXEGUSCQX-UHFFFAOYSA-N
XLogP3.02
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)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-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25006378) is 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F.
What is the InChIKey of 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is GIUBGTXEGUSCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-14-9-16(3-7-21(14)28)11-30-25(36)22-10-17(31-27(29)32-22)12-33(13-24(34)35)23-8-6-18-15(2)19(26(37)38)4-5-20(18)23/h3-5,7,9-10,23H,6,8,11-13H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H2,29,31,32).
What are the key properties of 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 521.55 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25006378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).