1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine

C24H24F3N7 — CID 118224929

IUPAC1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
SMILESNC1CCCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CCC4)c23)C1
InChIInChI=1S/C24H24F3N7/c25-24(26,27)19-9-16-15(6-7-30-21(16)32-19)22-31-18-11-29-10-17(13-3-1-4-13)20(18)23(33-22)34-8-2-5-14(28)12-34/h6-7,9-11,13-14H,1-5,8,12,28H2,(H,30,32)
InChIKeyJIKUFKLAMVSOSS-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.78
Rot. Bonds3

About 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine

1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine (PubChem CID 118224929) has the molecular formula C24H24F3N7 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
PubChem CID118224929
Molecular FormulaC24H24F3N7
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
SMILESNC1CCCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CCC4)c23)C1
InChIInChI=1S/C24H24F3N7/c25-24(26,27)19-9-16-15(6-7-30-21(16)32-19)22-31-18-11-29-10-17(13-3-1-4-13)20(18)23(33-22)34-8-2-5-14(28)12-34/h6-7,9-11,13-14H,1-5,8,12,28H2,(H,30,32)
InChIKeyJIKUFKLAMVSOSS-UHFFFAOYSA-N
XLogP4.78
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine with MolForge

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Related Compounds

4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]thiomorpholine
CID 90098572
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638
(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118234600
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118388610
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118388293
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90098538
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 90098795
N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine
CID 144885127
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099467
5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane
CID 144934835
(3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol
CID 155259278

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine (CID 118224929) is 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine is NC1CCCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CCC4)c23)C1.
What is the InChIKey of 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The InChIKey is JIKUFKLAMVSOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7/c25-24(26,27)19-9-16-15(6-7-30-21(16)32-19)22-31-18-11-29-10-17(13-3-1-4-13)20(18)23(33-22)34-8-2-5-14(28)12-34/h6-7,9-11,13-14H,1-5,8,12,28H2,(H,30,32).
What are the key properties of 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine has a molecular weight of 467.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 118224929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).