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

C19H28F2N6O2S — CID 178081158

IUPAC7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCCC(n2ccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4F)nc32)C(F)C1
InChIInChI=1S/C19H28F2N6O2S/c1-25-7-3-4-17(15(21)11-25)27-9-5-13-10-22-19(24-18(13)27)23-16-6-8-26(12-14(16)20)30(2,28)29/h5,9-10,14-17H,3-4,6-8,11-12H2,1-2H3,(H,22,23,24)/t14-,15?,16-,17?/m1/s1
InChIKeyHOKDEYWMSMAFQQ-KZYLPZIUSA-N
MW442.54 g/mol
LogP1.82
Rot. Bonds4

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

7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 178081158) has the molecular formula C19H28F2N6O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID178081158
Molecular FormulaC19H28F2N6O2S
Molecular Weight442.54 g/mol
Exact Mass442.20
IUPAC Name7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCCC(n2ccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4F)nc32)C(F)C1
InChIInChI=1S/C19H28F2N6O2S/c1-25-7-3-4-17(15(21)11-25)27-9-5-13-10-22-19(24-18(13)27)23-16-6-8-26(12-14(16)20)30(2,28)29/h5,9-10,14-17H,3-4,6-8,11-12H2,1-2H3,(H,22,23,24)/t14-,15?,16-,17?/m1/s1
InChIKeyHOKDEYWMSMAFQQ-KZYLPZIUSA-N
XLogP1.82
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-fluoroazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 178081157
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
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
CID 177186337
CID 177186337
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
7-(1-ethylsulfonylpiperidin-3-yl)-2-methylpyrrolo[2,3-d]pyrimidine
CID 173164092
N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-5-[(3S,4S)-3-fluoropiperidin-4-yl]-2,6-naphthyridin-3-amine
CID 178016987
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
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
7-(2-bicyclo[2.2.1]heptanyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646629

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 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) is 7-(3-fluoro-1-methylazepan-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-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCCC(n2ccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4F)nc32)C(F)C1.
What is the InChIKey of 7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HOKDEYWMSMAFQQ-KZYLPZIUSA-N. The full InChI is InChI=1S/C19H28F2N6O2S/c1-25-7-3-4-17(15(21)11-25)27-9-5-13-10-22-19(24-18(13)27)23-16-6-8-26(12-14(16)20)30(2,28)29/h5,9-10,14-17H,3-4,6-8,11-12H2,1-2H3,(H,22,23,24)/t14-,15?,16-,17?/m1/s1.
What are the key properties of 7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 442.54 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 178081158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).