3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine

C22H24F6N4 — CID 174471215

IUPAC3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
SMILESCNCCC(c1nc(C)nc2c1CCN2c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C22H24F6N4/c1-12-30-19(15(7-9-29-2)13-3-4-13)16-8-10-32(20(16)31-12)18-6-5-14(21(23,24)25)11-17(18)22(26,27)28/h5-6,11,13,15,29H,3-4,7-10H2,1-2H3
InChIKeyWJHOFZQCFVJWOU-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.62
Rot. Bonds6

About 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine

3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine (PubChem CID 174471215) has the molecular formula C22H24F6N4 and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
PubChem CID174471215
Molecular FormulaC22H24F6N4
Molecular Weight458.45 g/mol
Exact Mass458.19
IUPAC Name3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
SMILESCNCCC(c1nc(C)nc2c1CCN2c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C22H24F6N4/c1-12-30-19(15(7-9-29-2)13-3-4-13)16-8-10-32(20(16)31-12)18-6-5-14(21(23,24)25)11-17(18)22(26,27)28/h5-6,11,13,15,29H,3-4,7-10H2,1-2H3
InChIKeyWJHOFZQCFVJWOU-UHFFFAOYSA-N
XLogP5.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
CID 174471219
8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine
CID 87843052
7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 91470795
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 141103319
3-cyclopropyl-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 12774539
2-methyl-4-pentan-3-yloxy-7-[2-pentan-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 69180754
2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 107303791
2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 62547609
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]ethanamine
CID 66475846
(3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
CID 155914575
4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 67311821
[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate
CID 90097923

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
The IUPAC name of 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine (CID 174471215) is 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine is CNCCC(c1nc(C)nc2c1CCN2c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1.
What is the InChIKey of 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
The InChIKey is WJHOFZQCFVJWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4/c1-12-30-19(15(7-9-29-2)13-3-4-13)16-8-10-32(20(16)31-12)18-6-5-14(21(23,24)25)11-17(18)22(26,27)28/h5-6,11,13,15,29H,3-4,7-10H2,1-2H3.
What are the key properties of 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine has a molecular weight of 458.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine is sourced from PubChem (CID 174471215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).