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

C23H27FN8O — CID 171551735

IUPAC2-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
SMILESCNc1nc(N[C@H]2CCN(CCOC)C[C@@H]2F)nn2ccc(-c3ccc4ncccc4n3)c12
InChIInChI=1S/C23H27FN8O/c1-25-22-21-15(17-5-6-19-20(27-17)4-3-9-26-19)7-11-32(21)30-23(29-22)28-18-8-10-31(12-13-33-2)14-16(18)24/h3-7,9,11,16,18H,8,10,12-14H2,1-2H3,(H2,25,28,29,30)/t16-,18-/m0/s1
InChIKeyKFELHRXHJGAAAL-WMZOPIPTSA-N
MW450.52 g/mol
LogP2.85
Rot. Bonds7

About 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

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 (PubChem CID 171551735) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171551735
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name2-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
SMILESCNc1nc(N[C@H]2CCN(CCOC)C[C@@H]2F)nn2ccc(-c3ccc4ncccc4n3)c12
InChIInChI=1S/C23H27FN8O/c1-25-22-21-15(17-5-6-19-20(27-17)4-3-9-26-19)7-11-32(21)30-23(29-22)28-18-8-10-31(12-13-33-2)14-16(18)24/h3-7,9,11,16,18H,8,10,12-14H2,1-2H3,(H2,25,28,29,30)/t16-,18-/m0/s1
InChIKeyKFELHRXHJGAAAL-WMZOPIPTSA-N
XLogP2.85
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-[4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171551474
2-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733829
1-methyl-3-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutan-1-ol
CID 171551508
4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
CID 171551869
2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000689
(3R)-3-fluoro-1-methylpiperidine;4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551078
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(N[C@H]2CCN(CCOC)C[C@@H]2F)nn2ccc(-c3ccc4ncccc4n3)c12.
What is the InChIKey of 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?
The InChIKey is KFELHRXHJGAAAL-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-25-22-21-15(17-5-6-19-20(27-17)4-3-9-26-19)7-11-32(21)30-23(29-22)28-18-8-10-31(12-13-33-2)14-16(18)24/h3-7,9,11,16,18H,8,10,12-14H2,1-2H3,(H2,25,28,29,30)/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171551735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).