7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C19H25N5O2 — CID 169117625

IUPAC7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCCC1(c2c(C#N)c(C)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)CCC1
InChIInChI=1S/C19H25N5O2/c1-3-19(6-4-7-19)17-13(9-20)12(2)15-10-21-18(23-24(15)17)22-14-5-8-26-11-16(14)25/h10,14,16,25H,3-8,11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
InChIKeyXNBMOKHAHGRFOF-GDBMZVCRSA-N
MW355.44 g/mol
LogP2.30
Rot. Bonds4

About 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 169117625) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID169117625
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCCC1(c2c(C#N)c(C)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)CCC1
InChIInChI=1S/C19H25N5O2/c1-3-19(6-4-7-19)17-13(9-20)12(2)15-10-21-18(23-24(15)17)22-14-5-8-26-11-16(14)25/h10,14,16,25H,3-8,11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
InChIKeyXNBMOKHAHGRFOF-GDBMZVCRSA-N
XLogP2.30
TPSA95.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile with MolForge

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Related Compounds

5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 169117680
[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117969
[4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate
CID 176688208
5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 176688660
(3S,4R)-4-[[6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169118013
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117997
[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate
CID 169117821
(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117121
(3S,4R)-4-[[7-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170062376
(3S,4R)-4-[[7-[5-(1,1-difluoro-2-methylpropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170062339
(3S,4R)-4-[[7-[5-(2,2-difluorocyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170063038
(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 176688704

Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 169117625) is 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CCC1(c2c(C#N)c(C)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)CCC1.
What is the InChIKey of 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is XNBMOKHAHGRFOF-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-19(6-4-7-19)17-13(9-20)12(2)15-10-21-18(23-24(15)17)22-14-5-8-26-11-16(14)25/h10,14,16,25H,3-8,11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1.
What are the key properties of 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 355.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 169117625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).