2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

C31H23ClFN7O4 — CID 156898914

About 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898914) has the molecular formula C31H23ClFN7O4 and a molecular weight of 612.02 g/mol. Its IUPAC name is 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898914
• Molecular Formula: C31H23ClFN7O4
• Molecular Weight: 612.02 g/mol
• Exact Mass: 611.15
• IUPAC Name: 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• SMILES: CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
• InChI: InChI=1S/C31H23ClFN7O4/c1-15-3-4-19(14-35-15)17-5-7-21(22(32)11-17)27-26(28(41)38-25-12-18(29(42)43)9-10-34-25)16(2)36-30(39-27)40-31-37-23-8-6-20(33)13-24(23)44-31/h3-14,27H,1-2H3,(H,42,43)(H,34,38,41)(H2,36,37,39,40)
• InChIKey: DWFLWZLSCXJHEM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 154.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.02
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898914) is 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.

What is the InChIKey of 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The InChIKey is DWFLWZLSCXJHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN7O4/c1-15-3-4-19(14-35-15)17-5-7-21(22(32)11-17)27-26(28(41)38-25-12-18(29(42)43)9-10-34-25)16(2)36-30(39-27)40-31-37-23-8-6-20(33)13-24(23)44-31/h3-14,27H,1-2H3,(H,42,43)(H,34,38,41)(H2,36,37,39,40).

What are the key properties of 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 612.02 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 156898914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).