6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine

C25H24BrF3N6O — CID 146188076

IUPAC6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccc(C(F)(F)F)nc2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H24BrF3N6O/c26-21-11-19-22(30)32-24(36-15-18-7-8-20(31-12-18)25(27,28)29)33-23(19)35(21)14-17-5-3-16(4-6-17)13-34-9-1-2-10-34/h3-8,11-12H,1-2,9-10,13-15H2,(H2,30,32,33)
InChIKeyWKZZIROTFNZXJM-UHFFFAOYSA-N
MW561.41 g/mol
LogP5.41
Rot. Bonds7

About 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine

6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 146188076) has the molecular formula C25H24BrF3N6O and a molecular weight of 561.41 g/mol. Its IUPAC name is 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID146188076
Molecular FormulaC25H24BrF3N6O
Molecular Weight561.41 g/mol
Exact Mass560.11
IUPAC Name6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccc(C(F)(F)F)nc2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H24BrF3N6O/c26-21-11-19-22(30)32-24(36-15-18-7-8-20(31-12-18)25(27,28)29)33-23(19)35(21)14-17-5-3-16(4-6-17)13-34-9-1-2-10-34/h3-8,11-12H,1-2,9-10,13-15H2,(H2,30,32,33)
InChIKeyWKZZIROTFNZXJM-UHFFFAOYSA-N
XLogP5.41
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820203
1-[[4-(Pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)pyridin-4-yl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146171810
2-(1-Pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 146171874
2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 146187673
2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 146187675
4-Amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)pyridin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 146187718
6-Bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 151391845
2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 174979062
2-(1-Pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 174979064
2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 174979984
4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline
CID 176715769
2-(Benzimidazol-1-yl)-5-fluoro-4-[5-(methoxymethyl)-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine
CID 178004139

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine (CID 146188076) is 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1nc(OCc2ccc(C(F)(F)F)nc2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WKZZIROTFNZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N6O/c26-21-11-19-22(30)32-24(36-15-18-7-8-20(31-12-18)25(27,28)29)33-23(19)35(21)14-17-5-3-16(4-6-17)13-34-9-1-2-10-34/h3-8,11-12H,1-2,9-10,13-15H2,(H2,30,32,33).
What are the key properties of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 561.41 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146188076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).