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

C27H29FN6O4 — CID 25006377

IUPAC1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C27H29FN6O4/c1-14-9-16(3-7-21(14)28)11-31-25(36)22-10-17(32-27(30)33-22)12-34(13-24(29)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,(H2,29,35)(H,31,36)(H,37,38)(H2,30,32,33)
InChIKeyIYNRBVZPIJBRIR-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.42
Rot. Bonds9

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

1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25006377) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25006377
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(N)=O)C3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C27H29FN6O4/c1-14-9-16(3-7-21(14)28)11-31-25(36)22-10-17(32-27(30)33-22)12-34(13-24(29)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,(H2,29,35)(H,31,36)(H,37,38)(H2,30,32,33)
InChIKeyIYNRBVZPIJBRIR-UHFFFAOYSA-N
XLogP2.42
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25006377) is 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)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)nc(N)n2)ccc1F.
What is the InChIKey of 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is IYNRBVZPIJBRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-14-9-16(3-7-21(14)28)11-31-25(36)22-10-17(32-27(30)33-22)12-34(13-24(29)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,(H2,29,35)(H,31,36)(H,37,38)(H2,30,32,33).
What are the key properties of 1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 520.57 g/mol, XLogP of 2.42, 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-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25006377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).