ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C29H48FN7O — CID 171551716

IUPACethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC.CC(C)=Nc1ccc(-c2ccn3nc(N)nc(N)c23)nc1C.CCC(C)F.CCC1(O)CCCCC1
InChIInChI=1S/C15H17N7.C8H16O.C4H9F.C2H6/c1-8(2)18-11-4-5-12(19-9(11)3)10-6-7-22-13(10)14(16)20-15(17)21-22;1-2-8(9)6-4-3-5-7-8;1-3-4(2)5;1-2/h4-7H,1-3H3,(H4,16,17,20,21);9H,2-7H2,1H3;4H,3H2,1-2H3;1-2H3
InChIKeyIUKRNSUEWANGKO-UHFFFAOYSA-N
MW529.75 g/mol
LogP7.25
Rot. Bonds4

About ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551716) has the molecular formula C29H48FN7O and a molecular weight of 529.75 g/mol. Its IUPAC name is ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Nameethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551716
Molecular FormulaC29H48FN7O
Molecular Weight529.75 g/mol
Exact Mass529.39
IUPAC Nameethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC.CC(C)=Nc1ccc(-c2ccn3nc(N)nc(N)c23)nc1C.CCC(C)F.CCC1(O)CCCCC1
InChIInChI=1S/C15H17N7.C8H16O.C4H9F.C2H6/c1-8(2)18-11-4-5-12(19-9(11)3)10-6-7-22-13(10)14(16)20-15(17)21-22;1-2-8(9)6-4-3-5-7-8;1-3-4(2)5;1-2/h4-7H,1-3H3,(H4,16,17,20,21);9H,2-7H2,1H3;4H,3H2,1-2H3;1-2H3
InChIKeyIUKRNSUEWANGKO-UHFFFAOYSA-N
XLogP7.25
TPSA127.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551716) is ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC.CC(C)=Nc1ccc(-c2ccn3nc(N)nc(N)c23)nc1C.CCC(C)F.CCC1(O)CCCCC1.
What is the InChIKey of ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is IUKRNSUEWANGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7.C8H16O.C4H9F.C2H6/c1-8(2)18-11-4-5-12(19-9(11)3)10-6-7-22-13(10)14(16)20-15(17)21-22;1-2-8(9)6-4-3-5-7-8;1-3-4(2)5;1-2/h4-7H,1-3H3,(H4,16,17,20,21);9H,2-7H2,1H3;4H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 529.75 g/mol, XLogP of 7.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).