N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide

C33H27N5O2 — CID 91540443

IUPACN-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide
SMILESCOc1ccccc1-c1ccc(-c2cc3ccnn3c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIInChI=1S/C33H27N5O2/c1-22-7-9-25(10-8-22)32(39)35-26-15-17-27(18-16-26)36-33-37-30(21-28-19-20-34-38(28)33)24-13-11-23(12-14-24)29-5-3-4-6-31(29)40-2/h3-21H,1-2H3,(H,35,39)(H,36,37)
InChIKeyCDOQYLAFFFMCBA-UHFFFAOYSA-N
MW525.61 g/mol
LogP7.38
Rot. Bonds7

About N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide

N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide (PubChem CID 91540443) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide
PubChem CID91540443
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC NameN-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide
SMILESCOc1ccccc1-c1ccc(-c2cc3ccnn3c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIInChI=1S/C33H27N5O2/c1-22-7-9-25(10-8-22)32(39)35-26-15-17-27(18-16-26)36-33-37-30(21-28-19-20-34-38(28)33)24-13-11-23(12-14-24)29-5-3-4-6-31(29)40-2/h3-21H,1-2H3,(H,35,39)(H,36,37)
InChIKeyCDOQYLAFFFMCBA-UHFFFAOYSA-N
XLogP7.38
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide (CID 91540443) is N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide is COc1ccccc1-c1ccc(-c2cc3ccnn3c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)n2)cc1.
What is the InChIKey of N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide?
The InChIKey is CDOQYLAFFFMCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c1-22-7-9-25(10-8-22)32(39)35-26-15-17-27(18-16-26)36-33-37-30(21-28-19-20-34-38(28)33)24-13-11-23(12-14-24)29-5-3-4-6-31(29)40-2/h3-21H,1-2H3,(H,35,39)(H,36,37).
What are the key properties of N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide?
N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide has a molecular weight of 525.61 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide is sourced from PubChem (CID 91540443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).