N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C32H29F3N6O3 — CID 118706745

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C32H29F3N6O3/c1-20-2-3-21(19-41-14-16-43-17-15-41)18-27(20)38-30(42)23-4-8-24(9-5-23)37-31-39-28(26-12-13-36-29(26)40-31)22-6-10-25(11-7-22)44-32(33,34)35/h2-13,18H,14-17,19H2,1H3,(H,38,42)(H2,36,37,39,40)
InChIKeyKBTIMMLOBWCAST-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.66
Rot. Bonds8

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706745) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID118706745
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C32H29F3N6O3/c1-20-2-3-21(19-41-14-16-43-17-15-41)18-27(20)38-30(42)23-4-8-24(9-5-23)37-31-39-28(26-12-13-36-29(26)40-31)22-6-10-25(11-7-22)44-32(33,34)35/h2-13,18H,14-17,19H2,1H3,(H,38,42)(H2,36,37,39,40)
InChIKeyKBTIMMLOBWCAST-UHFFFAOYSA-N
XLogP6.66
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
Pyridinyl pyrimidine 40
CID 11655925
2-fluoro-6-{[2-({5-methoxy-1-[3-(morpholin-4-yl)propanoyl]-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218586
4-fluoro-2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218604
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 67347910
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 118706745) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3cc[nH]c3n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is KBTIMMLOBWCAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-20-2-3-21(19-41-14-16-43-17-15-41)18-27(20)38-30(42)23-4-8-24(9-5-23)37-31-39-28(26-12-13-36-29(26)40-31)22-6-10-25(11-7-22)44-32(33,34)35/h2-13,18H,14-17,19H2,1H3,(H,38,42)(H2,36,37,39,40).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 602.62 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).