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

C24H24ClN7O2 — CID 25264682

IUPAC4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccn(C)n4)n3)cc2C)cc1
InChIInChI=1S/C24H24ClN7O2/c1-14-11-19(20(34-4)12-17(14)15-5-7-16(8-6-15)23(33)26-2)28-24-27-13-18(25)22(30-24)29-21-9-10-32(3)31-21/h5-13H,1-4H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyPQFDEXRMQJVRAM-UHFFFAOYSA-N
MW477.96 g/mol
LogP4.69
Rot. Bonds7

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

4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25264682) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25264682
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccn(C)n4)n3)cc2C)cc1
InChIInChI=1S/C24H24ClN7O2/c1-14-11-19(20(34-4)12-17(14)15-5-7-16(8-6-15)23(33)26-2)28-24-27-13-18(25)22(30-24)29-21-9-10-32(3)31-21/h5-13H,1-4H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyPQFDEXRMQJVRAM-UHFFFAOYSA-N
XLogP4.69
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 54.69
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-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25264682) is 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccn(C)n4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is PQFDEXRMQJVRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-14-11-19(20(34-4)12-17(14)15-5-7-16(8-6-15)23(33)26-2)28-24-27-13-18(25)22(30-24)29-21-9-10-32(3)31-21/h5-13H,1-4H3,(H,26,33)(H2,27,28,29,30,31).
What are the key properties of 4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 477.96 g/mol, XLogP of 4.69, 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-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25264682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).