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

C29H25ClFN7O5 — CID 156898614

IUPAC2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(N3CCOCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C29H25ClFN7O5/c1-15-24(26(39)35-23-12-16(27(40)41)6-7-32-23)25(19-4-3-18(14-20(19)30)38-8-10-42-11-9-38)36-28(33-15)37-29-34-21-5-2-17(31)13-22(21)43-29/h2-7,12-14,25H,8-11H2,1H3,(H,40,41)(H,32,35,39)(H2,33,34,36,37)
InChIKeySHLYCZPYQNEOIM-UHFFFAOYSA-N
MW606.01 g/mol
LogP4.58
Rot. Bonds6

About 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898614) has the molecular formula C29H25ClFN7O5 and a molecular weight of 606.01 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
PubChem CID156898614
Molecular FormulaC29H25ClFN7O5
Molecular Weight606.01 g/mol
Exact Mass605.16
IUPAC Name2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(N3CCOCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C29H25ClFN7O5/c1-15-24(26(39)35-23-12-16(27(40)41)6-7-32-23)25(19-4-3-18(14-20(19)30)38-8-10-42-11-9-38)36-28(33-15)37-29-34-21-5-2-17(31)13-22(21)43-29/h2-7,12-14,25H,8-11H2,1H3,(H,40,41)(H,32,35,39)(H2,33,34,36,37)
InChIKeySHLYCZPYQNEOIM-UHFFFAOYSA-N
XLogP4.58
TPSA154.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.01
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898614) is 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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(N3CCOCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.
What is the InChIKey of 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The InChIKey is SHLYCZPYQNEOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O5/c1-15-24(26(39)35-23-12-16(27(40)41)6-7-32-23)25(19-4-3-18(14-20(19)30)38-8-10-42-11-9-38)36-28(33-15)37-29-34-21-5-2-17(31)13-22(21)43-29/h2-7,12-14,25H,8-11H2,1H3,(H,40,41)(H,32,35,39)(H2,33,34,36,37).
What are the key properties of 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 606.01 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-morpholin-4-ylphenyl)-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 156898614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).