N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

C31H28F3N5O — CID 130404645

IUPACN-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C31H28F3N5O/c1-20-21(2)39(18-23-7-4-3-5-8-23)29-27(20)28(36-19-37-29)35-16-15-22-11-13-26(14-12-22)38-30(40)24-9-6-10-25(17-24)31(32,33)34/h3-14,17,19H,15-16,18H2,1-2H3,(H,38,40)(H,35,36,37)
InChIKeyBTYUWRYIUFZHNG-UHFFFAOYSA-N
MW543.59 g/mol
LogP7.02
Rot. Bonds8

About N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130404645) has the molecular formula C31H28F3N5O and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID130404645
Molecular FormulaC31H28F3N5O
Molecular Weight543.59 g/mol
Exact Mass543.22
IUPAC NameN-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C31H28F3N5O/c1-20-21(2)39(18-23-7-4-3-5-8-23)29-27(20)28(36-19-37-29)35-16-15-22-11-13-26(14-12-22)38-30(40)24-9-6-10-25(17-24)31(32,33)34/h3-14,17,19H,15-16,18H2,1-2H3,(H,38,40)(H,35,36,37)
InChIKeyBTYUWRYIUFZHNG-UHFFFAOYSA-N
XLogP7.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
2-(2-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109259586
4-(2-phenylethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213709
4-(2-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213710
3-methyl-N-[4-[2-[(7-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]ethyl]phenyl]benzamide
CID 70966143
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44536868
N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 45483706
6-N-(2-phenylethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19138049
N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 58601096
N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154057727
N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 74955884

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 130404645) is N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BTYUWRYIUFZHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O/c1-20-21(2)39(18-23-7-4-3-5-8-23)29-27(20)28(36-19-37-29)35-16-15-22-11-13-26(14-12-22)38-30(40)24-9-6-10-25(17-24)31(32,33)34/h3-14,17,19H,15-16,18H2,1-2H3,(H,38,40)(H,35,36,37).
What are the key properties of N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 543.59 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130404645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).