2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C20H22FN9 — CID 171551011

IUPAC2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(N[C@@H]2CCN(C)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4n3)c12
InChIInChI=1S/C20H22FN9/c1-22-19-17-12(14-3-4-16-18(25-14)24-8-7-23-16)5-10-30(17)28-20(27-19)26-15-6-9-29(2)11-13(15)21/h3-5,7-8,10,13,15H,6,9,11H2,1-2H3,(H2,22,26,27,28)/t13-,15+/m0/s1
InChIKeyKVCADOMNJIRYAR-DZGCQCFKSA-N
MW407.46 g/mol
LogP2.23
Rot. Bonds4

About 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551011) has the molecular formula C20H22FN9 and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551011
Molecular FormulaC20H22FN9
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(N[C@@H]2CCN(C)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4n3)c12
InChIInChI=1S/C20H22FN9/c1-22-19-17-12(14-3-4-16-18(25-14)24-8-7-23-16)5-10-30(17)28-20(27-19)26-15-6-9-29(2)11-13(15)21/h3-5,7-8,10,13,15H,6,9,11H2,1-2H3,(H2,22,26,27,28)/t13-,15+/m0/s1
InChIKeyKVCADOMNJIRYAR-DZGCQCFKSA-N
XLogP2.23
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

2-N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551735
2-[4-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
CID 171552099
N,1-dimethyl-3-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutane-1-carboxamide
CID 171551155
1-methyl-4-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxycyclohexan-1-ol
CID 171550894
2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551219
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551483
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733925
2-N-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733966
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551651
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733970
1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171551695
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551200

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551011) is 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(N[C@@H]2CCN(C)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4n3)c12.
What is the InChIKey of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is KVCADOMNJIRYAR-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22FN9/c1-22-19-17-12(14-3-4-16-18(25-14)24-8-7-23-16)5-10-30(17)28-20(27-19)26-15-6-9-29(2)11-13(15)21/h3-5,7-8,10,13,15H,6,9,11H2,1-2H3,(H2,22,26,27,28)/t13-,15+/m0/s1.
What are the key properties of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 407.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).