N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C29H31F3N8O2 — CID 25053898

IUPACN-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1cc(-c2cn(CCN3CCOCC3)nc2Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31F3N8O2/c1-19-6-7-22(36-28(41)20-4-3-5-21(14-20)29(30,31)32)15-24(19)37-27-23(25-16-26(33-2)35-18-34-25)17-40(38-27)9-8-39-10-12-42-13-11-39/h3-7,14-18H,8-13H2,1-2H3,(H,36,41)(H,37,38)(H,33,34,35)
InChIKeyUWMQPWFOXURLIE-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.04
Rot. Bonds9

About N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25053898) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25053898
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC NameN-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1cc(-c2cn(CCN3CCOCC3)nc2Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31F3N8O2/c1-19-6-7-22(36-28(41)20-4-3-5-21(14-20)29(30,31)32)15-24(19)37-27-23(25-16-26(33-2)35-18-34-25)17-40(38-27)9-8-39-10-12-42-13-11-39/h3-7,14-18H,8-13H2,1-2H3,(H,36,41)(H,37,38)(H,33,34,35)
InChIKeyUWMQPWFOXURLIE-UHFFFAOYSA-N
XLogP5.04
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 25053898) is N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CNc1cc(-c2cn(CCN3CCOCC3)nc2Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UWMQPWFOXURLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-19-6-7-22(36-28(41)20-4-3-5-21(14-20)29(30,31)32)15-24(19)37-27-23(25-16-26(33-2)35-18-34-25)17-40(38-27)9-8-39-10-12-42-13-11-39/h3-7,14-18H,8-13H2,1-2H3,(H,36,41)(H,37,38)(H,33,34,35).
What are the key properties of N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 580.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25053898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).