6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile

C27H36FN9 — CID 134187412

IUPAC6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile
SMILESC=C(CC(C)(C)C)N[C@@H](CC)CNc1nc(Nc2cnc(CC)c(Cn3nccn3)c2)c(C#N)cc1F
InChIInChI=1S/C27H36FN9/c1-7-21(34-18(3)13-27(4,5)6)15-31-26-23(28)12-19(14-29)25(36-26)35-22-11-20(24(8-2)30-16-22)17-37-32-9-10-33-37/h9-12,16,21,34H,3,7-8,13,15,17H2,1-2,4-6H3,(H2,31,35,36)/t21-/m0/s1
InChIKeyYPSUHXZNTPGKTD-NRFANRHFSA-N
MW505.65 g/mol
LogP5.16
Rot. Bonds12

About 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile

6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile (PubChem CID 134187412) has the molecular formula C27H36FN9 and a molecular weight of 505.65 g/mol. Its IUPAC name is 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile
PubChem CID134187412
Molecular FormulaC27H36FN9
Molecular Weight505.65 g/mol
Exact Mass505.31
IUPAC Name6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile
SMILESC=C(CC(C)(C)C)N[C@@H](CC)CNc1nc(Nc2cnc(CC)c(Cn3nccn3)c2)c(C#N)cc1F
InChIInChI=1S/C27H36FN9/c1-7-21(34-18(3)13-27(4,5)6)15-31-26-23(28)12-19(14-29)25(36-26)35-22-11-20(24(8-2)30-16-22)17-37-32-9-10-33-37/h9-12,16,21,34H,3,7-8,13,15,17H2,1-2,4-6H3,(H2,31,35,36)/t21-/m0/s1
InChIKeyYPSUHXZNTPGKTD-NRFANRHFSA-N
XLogP5.16
TPSA116.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile with MolForge

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Related Compounds

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(S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile
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Sutidiazine
CID 92045019
5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
CID 89720345
Arylpyrazole, 23
CID 44143423
Arylpyrazole, 24
CID 44143424
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 155550205
3-(4-Fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile
CID 10021487
3-[2-(Cyclopropylamino)-4-pyridinyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carbonitrile
CID 10270438
5-((4-aminopiperidin-1-yl)methyl)-N-(3-fluorophenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 21874248
(S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-5-(5-methyl-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile
CID 25171666
3-[1-(5-fluoro-2-pyridinyl)ethylamino]-6-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 25171874

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile (CID 134187412) is 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile is C=C(CC(C)(C)C)N[C@@H](CC)CNc1nc(Nc2cnc(CC)c(Cn3nccn3)c2)c(C#N)cc1F.
What is the InChIKey of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile?
The InChIKey is YPSUHXZNTPGKTD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36FN9/c1-7-21(34-18(3)13-27(4,5)6)15-31-26-23(28)12-19(14-29)25(36-26)35-22-11-20(24(8-2)30-16-22)17-37-32-9-10-33-37/h9-12,16,21,34H,3,7-8,13,15,17H2,1-2,4-6H3,(H2,31,35,36)/t21-/m0/s1.
What are the key properties of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile?
6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile has a molecular weight of 505.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 134187412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).