N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H35N7O2S — CID 58293111

IUPACN-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(N2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1C
InChIInChI=1S/C25H35N7O2S/c1-18-4-9-23(29-19(18)2)31-12-14-32(15-13-31)35(33,34)16-20-5-7-21(8-6-20)30(3)25-22-10-11-26-24(22)27-17-28-25/h4,9-11,17,20-21H,5-8,12-16H2,1-3H3,(H,26,27,28)
InChIKeyFKJKNAFGDRUFLL-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.12
Rot. Bonds6

About N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293111) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293111
Molecular FormulaC25H35N7O2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC NameN-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(N2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1C
InChIInChI=1S/C25H35N7O2S/c1-18-4-9-23(29-19(18)2)31-12-14-32(15-13-31)35(33,34)16-20-5-7-21(8-6-20)30(3)25-22-10-11-26-24(22)27-17-28-25/h4,9-11,17,20-21H,5-8,12-16H2,1-3H3,(H,26,27,28)
InChIKeyFKJKNAFGDRUFLL-UHFFFAOYSA-N
XLogP3.12
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-[4-[[4-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354538
N-methyl-N-[4-[(3-methylsulfonylpyrrolidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67221769
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807
[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
N-methyl-N-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293208
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293132
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320045
N-methyl-N-[4-[[3-(2-methylpropoxy)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354535

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293111) is N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(N2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1C.
What is the InChIKey of N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FKJKNAFGDRUFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-18-4-9-23(29-19(18)2)31-12-14-32(15-13-31)35(33,34)16-20-5-7-21(8-6-20)30(3)25-22-10-11-26-24(22)27-17-28-25/h4,9-11,17,20-21H,5-8,12-16H2,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 497.67 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).