4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine

C19H29N5O — CID 138727769

IUPAC4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnn3ccc(C4CCOCC4)c23)CC1
InChIInChI=1S/C19H29N5O/c1-23(2)16-5-3-15(4-6-16)22-19-18-17(14-8-11-25-12-9-14)7-10-24(18)21-13-20-19/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3,(H,20,21,22)
InChIKeyVSHLMINWRIQBFE-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.91
Rot. Bonds4

About 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine (PubChem CID 138727769) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine
PubChem CID138727769
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnn3ccc(C4CCOCC4)c23)CC1
InChIInChI=1S/C19H29N5O/c1-23(2)16-5-3-15(4-6-16)22-19-18-17(14-8-11-25-12-9-14)7-10-24(18)21-13-20-19/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3,(H,20,21,22)
InChIKeyVSHLMINWRIQBFE-UHFFFAOYSA-N
XLogP2.91
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine (CID 138727769) is 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnn3ccc(C4CCOCC4)c23)CC1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is VSHLMINWRIQBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-23(2)16-5-3-15(4-6-16)22-19-18-17(14-8-11-25-12-9-14)7-10-24(18)21-13-20-19/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3,(H,20,21,22).
What are the key properties of 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine?
4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 343.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[5-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 138727769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).