(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C28H28FN5O5 — CID 58686784

About (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686784) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 58686784
• Molecular Formula: C28H28FN5O5
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.21
• IUPAC Name: (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N3CCOCC3)n2)ccc1F
• InChI: InChI=1S/C28H28FN5O5/c1-16-12-17(2-6-21(16)29)15-30-25(35)23-14-24(33-28(32-23)34-8-10-39-11-9-34)26(36)31-22-7-4-18-13-19(27(37)38)3-5-20(18)22/h2-3,5-6,12-14,22H,4,7-11,15H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t22-/m0/s1
• InChIKey: XSLPZIARWIBNJH-QFIPXVFZSA-N
• XLogP: 2.81
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686784) is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N3CCOCC3)n2)ccc1F.

What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is XSLPZIARWIBNJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-16-12-17(2-6-21(16)29)15-30-25(35)23-14-24(33-28(32-23)34-8-10-39-11-9-34)26(36)31-22-7-4-18-13-19(27(37)38)3-5-20(18)22/h2-3,5-6,12-14,22H,4,7-11,15H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t22-/m0/s1.

What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 533.56 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).