3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile

C21H22F2N8 — CID 122449453

IUPAC3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
SMILESCc1cccc(-c2nc(Nc3ccnc(C(C)(F)F)c3)nc(NC(C)(C)CC#N)n2)n1
InChIInChI=1S/C21H22F2N8/c1-13-6-5-7-15(26-13)17-28-18(30-19(29-17)31-20(2,3)9-10-24)27-14-8-11-25-16(12-14)21(4,22)23/h5-8,11-12H,9H2,1-4H3,(H2,25,27,28,29,30,31)
InChIKeyCYSDQLPFWMUFDD-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.60
Rot. Bonds7

About 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile

3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile (PubChem CID 122449453) has the molecular formula C21H22F2N8 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
PubChem CID122449453
Molecular FormulaC21H22F2N8
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
SMILESCc1cccc(-c2nc(Nc3ccnc(C(C)(F)F)c3)nc(NC(C)(C)CC#N)n2)n1
InChIInChI=1S/C21H22F2N8/c1-13-6-5-7-15(26-13)17-28-18(30-19(29-17)31-20(2,3)9-10-24)27-14-8-11-25-16(12-14)21(4,22)23/h5-8,11-12H,9H2,1-4H3,(H2,25,27,28,29,30,31)
InChIKeyCYSDQLPFWMUFDD-UHFFFAOYSA-N
XLogP4.60
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
The IUPAC name of 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile (CID 122449453) is 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile.
What is the SMILES notation for 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
The canonical SMILES for 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile is Cc1cccc(-c2nc(Nc3ccnc(C(C)(F)F)c3)nc(NC(C)(C)CC#N)n2)n1.
What is the InChIKey of 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
The InChIKey is CYSDQLPFWMUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8/c1-13-6-5-7-15(26-13)17-28-18(30-19(29-17)31-20(2,3)9-10-24)27-14-8-11-25-16(12-14)21(4,22)23/h5-8,11-12H,9H2,1-4H3,(H2,25,27,28,29,30,31).
What are the key properties of 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile has a molecular weight of 424.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile is sourced from PubChem (CID 122449453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).