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

C29H26ClN7O2 — CID 25264546

IUPAC4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(-c5ccccc5)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C29H26ClN7O2/c1-17-13-24(25(39-3)14-21(17)18-9-11-20(12-10-18)28(38)31-2)33-29-32-16-22(30)27(35-29)34-26-15-23(36-37-26)19-7-5-4-6-8-19/h4-16H,1-3H3,(H,31,38)(H3,32,33,34,35,36,37)
InChIKeyRMSWDHYXJAMMOW-UHFFFAOYSA-N
MW540.03 g/mol
LogP6.35
Rot. Bonds8

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

4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25264546) has the molecular formula C29H26ClN7O2 and a molecular weight of 540.03 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25264546
Molecular FormulaC29H26ClN7O2
Molecular Weight540.03 g/mol
Exact Mass539.18
IUPAC Name4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(-c5ccccc5)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C29H26ClN7O2/c1-17-13-24(25(39-3)14-21(17)18-9-11-20(12-10-18)28(38)31-2)33-29-32-16-22(30)27(35-29)34-26-15-23(36-37-26)19-7-5-4-6-8-19/h4-16H,1-3H3,(H,31,38)(H3,32,33,34,35,36,37)
InChIKeyRMSWDHYXJAMMOW-UHFFFAOYSA-N
XLogP6.35
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25264546) is 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-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-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(-c5ccccc5)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is RMSWDHYXJAMMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O2/c1-17-13-24(25(39-3)14-21(17)18-9-11-20(12-10-18)28(38)31-2)33-29-32-16-22(30)27(35-29)34-26-15-23(36-37-26)19-7-5-4-6-8-19/h4-16H,1-3H3,(H,31,38)(H3,32,33,34,35,36,37).
What are the key properties of 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 540.03 g/mol, XLogP of 6.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25264546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).