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

C26H35N5O5S2 — CID 67222959

IUPACN-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CS(=O)(=O)C1CCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1
InChIInChI=1S/C26H35N5O5S2/c1-30(26-23-11-13-27-25(23)28-18-29-26)21-9-7-19(8-10-21)16-38(34,35)31-14-12-22(15-31)37(32,33)17-20-5-3-4-6-24(20)36-2/h3-6,11,13,18-19,21-22H,7-10,12,14-17H2,1-2H3,(H,27,28,29)
InChIKeyPUIHXVQOSBGSSC-UHFFFAOYSA-N
MW561.73 g/mol
LogP2.98
Rot. Bonds9

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

N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67222959) has the molecular formula C26H35N5O5S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67222959
Molecular FormulaC26H35N5O5S2
Molecular Weight561.73 g/mol
Exact Mass561.21
IUPAC NameN-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CS(=O)(=O)C1CCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1
InChIInChI=1S/C26H35N5O5S2/c1-30(26-23-11-13-27-25(23)28-18-29-26)21-9-7-19(8-10-21)16-38(34,35)31-14-12-22(15-31)37(32,33)17-20-5-3-4-6-24(20)36-2/h3-6,11,13,18-19,21-22H,7-10,12,14-17H2,1-2H3,(H,27,28,29)
InChIKeyPUIHXVQOSBGSSC-UHFFFAOYSA-N
XLogP2.98
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-methyl-N-[4-[(3-methylsulfonylpyrrolidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67221769
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
N-[4-[[4-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354538
[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
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-methyl-N-[4-[[3-(2-methylpropoxy)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354535
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
N-methyl-N-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293208

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 67222959) is N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccccc1CS(=O)(=O)C1CCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1.
What is the InChIKey of N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PUIHXVQOSBGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5S2/c1-30(26-23-11-13-27-25(23)28-18-29-26)21-9-7-19(8-10-21)16-38(34,35)31-14-12-22(15-31)37(32,33)17-20-5-3-4-6-24(20)36-2/h3-6,11,13,18-19,21-22H,7-10,12,14-17H2,1-2H3,(H,27,28,29).
What are the key properties of N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 561.73 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67222959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).