N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C26H34FN5O3S — CID 58293214

IUPACN-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCCC(COc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H34FN5O3S/c1-31(26-24-12-13-28-25(24)29-18-30-26)22-8-4-19(5-9-22)17-36(33,34)32-14-2-3-20(15-32)16-35-23-10-6-21(27)7-11-23/h6-7,10-13,18-20,22H,2-5,8-9,14-17H2,1H3,(H,28,29,30)
InChIKeyGXPHXJMTCHXVIK-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.21
Rot. Bonds8

About N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293214) has the molecular formula C26H34FN5O3S and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293214
Molecular FormulaC26H34FN5O3S
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC NameN-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCCC(COc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H34FN5O3S/c1-31(26-24-12-13-28-25(24)29-18-30-26)22-8-4-19(5-9-22)17-36(33,34)32-14-2-3-20(15-32)16-35-23-10-6-21(27)7-11-23/h6-7,10-13,18-20,22H,2-5,8-9,14-17H2,1H3,(H,28,29,30)
InChIKeyGXPHXJMTCHXVIK-UHFFFAOYSA-N
XLogP4.21
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-(1-(4-phenoxybenzyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44413413
N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 56953221
4-(5-fluoro-2-methoxyphenyl)-6-(piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86271754
4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412625
N-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139832427
6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390835
6-[3-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390840
6-(4-phenylmethoxyphenyl)-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 165390845
6-[2-fluoro-4-[(1R)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390849
6-[2-fluoro-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390870
US10966980, Example 178
CID 118868860
US10966980, Example 168
CID 118868987

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293214) is N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCCC(COc3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GXPHXJMTCHXVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O3S/c1-31(26-24-12-13-28-25(24)29-18-30-26)22-8-4-19(5-9-22)17-36(33,34)32-14-2-3-20(15-32)16-35-23-10-6-21(27)7-11-23/h6-7,10-13,18-20,22H,2-5,8-9,14-17H2,1H3,(H,28,29,30).
What are the key properties of N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 515.66 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).