1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C30H45F2N7 — CID 171552312

IUPAC1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC(C)=Nc1ccc(-c2ccn3nc(N)nc(N)c23)nc1C.CC1(CCC2CC2)CCCCC1.CCC(F)F
InChIInChI=1S/C15H17N7.C12H22.C3H6F2/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;1-12(8-3-2-4-9-12)10-7-11-5-6-11;1-2-3(4)5/h4-7H,1-3H3,(H4,16,17,20,21);11H,2-10H2,1H3;3H,2H2,1H3
InChIKeyYCFMCCLJVKCRNQ-UHFFFAOYSA-N
MW541.74 g/mol
LogP8.18
Rot. Bonds6

About 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171552312) has the molecular formula C30H45F2N7 and a molecular weight of 541.74 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171552312
Molecular FormulaC30H45F2N7
Molecular Weight541.74 g/mol
Exact Mass541.37
IUPAC Name1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC(C)=Nc1ccc(-c2ccn3nc(N)nc(N)c23)nc1C.CC1(CCC2CC2)CCCCC1.CCC(F)F
InChIInChI=1S/C15H17N7.C12H22.C3H6F2/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;1-12(8-3-2-4-9-12)10-7-11-5-6-11;1-2-3(4)5/h4-7H,1-3H3,(H4,16,17,20,21);11H,2-10H2,1H3;3H,2H2,1H3
InChIKeyYCFMCCLJVKCRNQ-UHFFFAOYSA-N
XLogP8.18
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171552312) is 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;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 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC(C)=Nc1ccc(-c2ccn3nc(N)nc(N)c23)nc1C.CC1(CCC2CC2)CCCCC1.CCC(F)F.
What is the InChIKey of 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is YCFMCCLJVKCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7.C12H22.C3H6F2/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;1-12(8-3-2-4-9-12)10-7-11-5-6-11;1-2-3(4)5/h4-7H,1-3H3,(H4,16,17,20,21);11H,2-10H2,1H3;3H,2H2,1H3.
What are the key properties of 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;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 541.74 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;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 171552312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).