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

C21H24FN9O — CID 171733966

IUPAC2-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
SMILESCNc1nc(N[C@@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3ccn4nccc4n3)c12
InChIInChI=1S/C21H24FN9O/c1-23-20-19-14(16-5-9-30-18(25-16)2-6-24-30)3-8-31(19)28-21(27-20)26-17-4-7-29(10-15(17)22)13-11-32-12-13/h2-3,5-6,8-9,13,15,17H,4,7,10-12H2,1H3,(H2,23,26,27,28)/t15-,17-/m1/s1
InChIKeyCICPWOFSYDYYHI-NVXWUHKLSA-N
MW437.48 g/mol
LogP1.70
Rot. Bonds5

About 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

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 (PubChem CID 171733966) has the molecular formula C21H24FN9O and a molecular weight of 437.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171733966
Molecular FormulaC21H24FN9O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name2-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
SMILESCNc1nc(N[C@@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3ccn4nccc4n3)c12
InChIInChI=1S/C21H24FN9O/c1-23-20-19-14(16-5-9-30-18(25-16)2-6-24-30)3-8-31(19)28-21(27-20)26-17-4-7-29(10-15(17)22)13-11-32-12-13/h2-3,5-6,8-9,13,15,17H,4,7,10-12H2,1H3,(H2,23,26,27,28)/t15-,17-/m1/s1
InChIKeyCICPWOFSYDYYHI-NVXWUHKLSA-N
XLogP1.70
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(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
5-[3-(2,2-difluoroethyl)triazolo[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 171733703
5-[3-(1,3-difluoropropan-2-yl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001351
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
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551263
5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000687
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
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
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168773818
2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168773076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(N[C@@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3ccn4nccc4n3)c12.
What is the InChIKey of 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?
The InChIKey is CICPWOFSYDYYHI-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H24FN9O/c1-23-20-19-14(16-5-9-30-18(25-16)2-6-24-30)3-8-31(19)28-21(27-20)26-17-4-7-29(10-15(17)22)13-11-32-12-13/h2-3,5-6,8-9,13,15,17H,4,7,10-12H2,1H3,(H2,23,26,27,28)/t15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171733966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).