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

C25H38F2N8O — CID 171551567

IUPAC1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC(F)F.CN(C)CCCC=O.CNc1nc(N)c2c(-c3ccc(N=C(C)C)c(C)n3)ccn2n1
InChIInChI=1S/C16H19N7.C6H13NO.C3H6F2/c1-9(2)19-12-5-6-13(20-10(12)3)11-7-8-23-14(11)15(17)21-16(18-4)22-23;1-7(2)5-3-4-6-8;1-2-3(4)5/h5-8H,1-4H3,(H3,17,18,21,22);6H,3-5H2,1-2H3;3H,2H2,1H3
InChIKeyYWVXHNQVSZVVMT-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.02
Rot. Bonds8

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

1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551567) has the molecular formula C25H38F2N8O and a molecular weight of 504.63 g/mol. Its IUPAC name is 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551567
Molecular FormulaC25H38F2N8O
Molecular Weight504.63 g/mol
Exact Mass504.31
IUPAC Name1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC(F)F.CN(C)CCCC=O.CNc1nc(N)c2c(-c3ccc(N=C(C)C)c(C)n3)ccn2n1
InChIInChI=1S/C16H19N7.C6H13NO.C3H6F2/c1-9(2)19-12-5-6-13(20-10(12)3)11-7-8-23-14(11)15(17)21-16(18-4)22-23;1-7(2)5-3-4-6-8;1-2-3(4)5/h5-8H,1-4H3,(H3,17,18,21,22);6H,3-5H2,1-2H3;3H,2H2,1H3
InChIKeyYWVXHNQVSZVVMT-UHFFFAOYSA-N
XLogP5.02
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551567) is 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-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 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCC(F)F.CN(C)CCCC=O.CNc1nc(N)c2c(-c3ccc(N=C(C)C)c(C)n3)ccn2n1.
What is the InChIKey of 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is YWVXHNQVSZVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.C6H13NO.C3H6F2/c1-9(2)19-12-5-6-13(20-10(12)3)11-7-8-23-14(11)15(17)21-16(18-4)22-23;1-7(2)5-3-4-6-8;1-2-3(4)5/h5-8H,1-4H3,(H3,17,18,21,22);6H,3-5H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-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 504.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-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 171551567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).