N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H35N7O2S — CID 58293160

IUPACN-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CC2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)CC2)nn1
InChIInChI=1S/C25H35N7O2S/c1-18-3-6-21(30-29-18)15-19-10-13-32(14-11-19)35(33,34)16-20-4-7-22(8-5-20)31(2)25-23-9-12-26-24(23)27-17-28-25/h3,6,9,12,17,19-20,22H,4-5,7-8,10-11,13-16H2,1-2H3,(H,26,27,28)
InChIKeySTXOGHAIBYCRIJ-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.34
Rot. Bonds7

About N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293160) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293160
Molecular FormulaC25H35N7O2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC NameN-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CC2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)CC2)nn1
InChIInChI=1S/C25H35N7O2S/c1-18-3-6-21(30-29-18)15-19-10-13-32(14-11-19)35(33,34)16-20-4-7-22(8-5-20)31(2)25-23-9-12-26-24(23)27-17-28-25/h3,6,9,12,17,19-20,22H,4-5,7-8,10-11,13-16H2,1-2H3,(H,26,27,28)
InChIKeySTXOGHAIBYCRIJ-UHFFFAOYSA-N
XLogP3.34
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293160) is N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(CC2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)CC2)nn1.
What is the InChIKey of N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is STXOGHAIBYCRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-18-3-6-21(30-29-18)15-19-10-13-32(14-11-19)35(33,34)16-20-4-7-22(8-5-20)31(2)25-23-9-12-26-24(23)27-17-28-25/h3,6,9,12,17,19-20,22H,4-5,7-8,10-11,13-16H2,1-2H3,(H,26,27,28).
What are the key properties of N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 497.67 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[4-[(6-methylpyridazin-3-yl)methyl]piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).