4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid

C26H25F2N5O4 — CID 143913181

About 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid

4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid (PubChem CID 143913181) has the molecular formula C26H25F2N5O4 and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
• PubChem CID: 143913181
• Molecular Formula: C26H25F2N5O4
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CC[C@H]1c1ccccc1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C26H25F2N5O4/c1-32-20-13-29-25(30-18-10-8-16(23(34)35)12-21(18)37-2)31-22(20)33(14-26(27,28)24(32)36)19-11-9-17(19)15-6-4-3-5-7-15/h3-8,10,12-13,17,19H,9,11,14H2,1-2H3,(H,34,35)(H,29,30,31)/t17-,19?/m0/s1
• InChIKey: XEZHFOAHNJPYOR-KKFHFHRHSA-N
• XLogP: 4.29
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid (CID 143913181) is 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CC[C@H]1c1ccccc1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

The InChIKey is XEZHFOAHNJPYOR-KKFHFHRHSA-N. The full InChI is InChI=1S/C26H25F2N5O4/c1-32-20-13-29-25(30-18-10-8-16(23(34)35)12-21(18)37-2)31-22(20)33(14-26(27,28)24(32)36)19-11-9-17(19)15-6-4-3-5-7-15/h3-8,10,12-13,17,19H,9,11,14H2,1-2H3,(H,34,35)(H,29,30,31)/t17-,19?/m0/s1.

What are the key properties of 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid has a molecular weight of 509.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 143913181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).