4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C24H23ClN6O3 — CID 25263600

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)on4)n3)cc2C)cc1
InChIInChI=1S/C24H23ClN6O3/c1-13-9-19(20(33-4)11-17(13)15-5-7-16(8-6-15)23(32)26-3)28-24-27-12-18(25)22(30-24)29-21-10-14(2)34-31-21/h5-12H,1-4H3,(H,26,32)(H2,27,28,29,30,31)
InChIKeyUBHQJFKYFXLRBM-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.26
Rot. Bonds7

About 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25263600) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25263600
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)on4)n3)cc2C)cc1
InChIInChI=1S/C24H23ClN6O3/c1-13-9-19(20(33-4)11-17(13)15-5-7-16(8-6-15)23(32)26-3)28-24-27-12-18(25)22(30-24)29-21-10-14(2)34-31-21/h5-12H,1-4H3,(H,26,32)(H2,27,28,29,30,31)
InChIKeyUBHQJFKYFXLRBM-UHFFFAOYSA-N
XLogP5.26
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25263600) is 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)on4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is UBHQJFKYFXLRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-13-9-19(20(33-4)11-17(13)15-5-7-16(8-6-15)23(32)26-3)28-24-27-12-18(25)22(30-24)29-21-10-14(2)34-31-21/h5-12H,1-4H3,(H,26,32)(H2,27,28,29,30,31).
What are the key properties of 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 478.94 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25263600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).