6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine

C26H30F3N5O — CID 163689062

IUPAC6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine
SMILESCC(C)(N)c1ccc(NCC#Cc2cc3c(CN4CCOCC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C26H30F3N5O/c1-25(2,30)24-9-8-20(16-32-24)31-10-4-6-21-15-22-19(17-33-11-13-35-14-12-33)5-3-7-23(22)34(21)18-26(27,28)29/h3,5,7-9,15-16,31H,10-14,17-18,30H2,1-2H3
InChIKeyJRJMMTSRCPKION-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.09
Rot. Bonds6

About 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine

6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine (PubChem CID 163689062) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine.

Molecular Properties

Compound Name6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine
PubChem CID163689062
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine
SMILESCC(C)(N)c1ccc(NCC#Cc2cc3c(CN4CCOCC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C26H30F3N5O/c1-25(2,30)24-9-8-20(16-32-24)31-10-4-6-21-15-22-19(17-33-11-13-35-14-12-33)5-3-7-23(22)34(21)18-26(27,28)29/h3,5,7-9,15-16,31H,10-14,17-18,30H2,1-2H3
InChIKeyJRJMMTSRCPKION-UHFFFAOYSA-N
XLogP4.09
TPSA68.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-Vinyl-3-pyridinecarbonitrile, 11a
CID 44253664
5-Vinyl-3-pyridinecarbonitrile, 11b
CID 44253795
5-Vinyl-3-pyridinecarbonitrile, 11c
CID 44473008
Preparation of 5-chloropyrazine-2-carbaldehyde
CID 134199679
US10149839, Example 70
CID 134199706
N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methyl)naphthalen-1-amine, 8
CID 44603602
4-methyl-N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methyl)aniline, 10
CID 44603604
3-(4-Fluorophenyl)-1-(2-methoxyethyl)-2-pyridin-4-ylpyrrolo[3,2-b]pyridine
CID 11035416
4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]-pyridin-1-yl)-5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinoline
CID 50939732
N'-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 59176372
(8S)-N-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176467
N'-[[9-(2-methoxyethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 59176569

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine?
The IUPAC name of 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine (CID 163689062) is 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine.
What is the SMILES notation for 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine?
The canonical SMILES for 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine is CC(C)(N)c1ccc(NCC#Cc2cc3c(CN4CCOCC4)cccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine?
The InChIKey is JRJMMTSRCPKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-25(2,30)24-9-8-20(16-32-24)31-10-4-6-21-15-22-19(17-33-11-13-35-14-12-33)5-3-7-23(22)34(21)18-26(27,28)29/h3,5,7-9,15-16,31H,10-14,17-18,30H2,1-2H3.
What are the key properties of 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine?
6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine has a molecular weight of 485.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropan-2-yl)-N-[3-[4-(morpholin-4-ylmethyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]pyridin-3-amine is sourced from PubChem (CID 163689062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).