6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile

C25H32FN9 — CID 134187464

IUPAC6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile
SMILESC=C(CC(C)(C)C)N[C@@H](CC)CNc1nc(Nc2cnc(C)c(-n3nccn3)c2)c(C#N)cc1F
InChIInChI=1S/C25H32FN9/c1-7-19(32-16(2)12-25(4,5)6)14-29-24-21(26)10-18(13-27)23(34-24)33-20-11-22(17(3)28-15-20)35-30-8-9-31-35/h8-11,15,19,32H,2,7,12,14H2,1,3-6H3,(H2,29,33,34)/t19-/m0/s1
InChIKeyPJUWXGOUMFVXEJ-IBGZPJMESA-N
MW477.59 g/mol
LogP4.85
Rot. Bonds10

About 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile

6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile (PubChem CID 134187464) has the molecular formula C25H32FN9 and a molecular weight of 477.59 g/mol. Its IUPAC name is 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile
PubChem CID134187464
Molecular FormulaC25H32FN9
Molecular Weight477.59 g/mol
Exact Mass477.28
IUPAC Name6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile
SMILESC=C(CC(C)(C)C)N[C@@H](CC)CNc1nc(Nc2cnc(C)c(-n3nccn3)c2)c(C#N)cc1F
InChIInChI=1S/C25H32FN9/c1-7-19(32-16(2)12-25(4,5)6)14-29-24-21(26)10-18(13-27)23(34-24)33-20-11-22(17(3)28-15-20)35-30-8-9-31-35/h8-11,15,19,32H,2,7,12,14H2,1,3-6H3,(H2,29,33,34)/t19-/m0/s1
InChIKeyPJUWXGOUMFVXEJ-IBGZPJMESA-N
XLogP4.85
TPSA116.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile (CID 134187464) is 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile is C=C(CC(C)(C)C)N[C@@H](CC)CNc1nc(Nc2cnc(C)c(-n3nccn3)c2)c(C#N)cc1F.
What is the InChIKey of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile?
The InChIKey is PJUWXGOUMFVXEJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32FN9/c1-7-19(32-16(2)12-25(4,5)6)14-29-24-21(26)10-18(13-27)23(34-24)33-20-11-22(17(3)28-15-20)35-30-8-9-31-35/h8-11,15,19,32H,2,7,12,14H2,1,3-6H3,(H2,29,33,34)/t19-/m0/s1.
What are the key properties of 6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile?
6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile has a molecular weight of 477.59 g/mol, XLogP of 4.85, 10 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]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 134187464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).