7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine

C18H26F2N6O2S — CID 178081157

IUPAC7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3ccn(C4CCCNCC4F)c3n2)[C@H](F)C1
InChIInChI=1S/C18H26F2N6O2S/c1-29(27,28)25-7-5-15(14(20)11-25)23-18-22-9-12-4-8-26(17(12)24-18)16-3-2-6-21-10-13(16)19/h4,8-9,13-16,21H,2-3,5-7,10-11H2,1H3,(H,22,23,24)/t13?,14-,15-,16?/m1/s1
InChIKeyVNOFLXDRRURBNE-LVDPKSTMSA-N
MW428.51 g/mol
LogP1.48
Rot. Bonds4

About 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine

7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 178081157) has the molecular formula C18H26F2N6O2S and a molecular weight of 428.51 g/mol. Its IUPAC name is 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID178081157
Molecular FormulaC18H26F2N6O2S
Molecular Weight428.51 g/mol
Exact Mass428.18
IUPAC Name7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3ccn(C4CCCNCC4F)c3n2)[C@H](F)C1
InChIInChI=1S/C18H26F2N6O2S/c1-29(27,28)25-7-5-15(14(20)11-25)23-18-22-9-12-4-8-26(17(12)24-18)16-3-2-6-21-10-13(16)19/h4,8-9,13-16,21H,2-3,5-7,10-11H2,1H3,(H,22,23,24)/t13?,14-,15-,16?/m1/s1
InChIKeyVNOFLXDRRURBNE-LVDPKSTMSA-N
XLogP1.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 178081158
N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-5-[(3S,4S)-3-fluoropiperidin-4-yl]-2,6-naphthyridin-3-amine
CID 178016987
8-cyclopentyl-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458866
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
8-cyclopentyl-2-[(3-fluoropiperidin-4-yl)amino]-6-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155572268
5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117179
7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063850
7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 170064781
CID 177186337
CID 177186337
6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117852
6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117774
4-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-fluoro-N-(trideuteriomethyl)piperidine-1-sulfonamide
CID 178128877

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 178081157) is 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine is CS(=O)(=O)N1CC[C@@H](Nc2ncc3ccn(C4CCCNCC4F)c3n2)[C@H](F)C1.
What is the InChIKey of 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VNOFLXDRRURBNE-LVDPKSTMSA-N. The full InChI is InChI=1S/C18H26F2N6O2S/c1-29(27,28)25-7-5-15(14(20)11-25)23-18-22-9-12-4-8-26(17(12)24-18)16-3-2-6-21-10-13(16)19/h4,8-9,13-16,21H,2-3,5-7,10-11H2,1H3,(H,22,23,24)/t13?,14-,15-,16?/m1/s1.
What are the key properties of 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 428.51 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 178081157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).