N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C27H38N6O3S — CID 58293141

IUPACN-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1ccc(COC[C@H]2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)C2)nc1
InChIInChI=1S/C27H38N6O3S/c1-3-20-4-7-23(29-14-20)17-36-16-22-11-13-33(15-22)37(34,35)18-21-5-8-24(9-6-21)32(2)27-25-10-12-28-26(25)30-19-31-27/h4,7,10,12,14,19,21-22,24H,3,5-6,8-9,11,13,15-18H2,1-2H3,(H,28,30,31)/t21?,22-,24?/m0/s1
InChIKeyAEKGEXDIYOFBRS-MHIUNMELSA-N
MW526.71 g/mol
LogP3.78
Rot. Bonds10

About N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293141) has the molecular formula C27H38N6O3S and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293141
Molecular FormulaC27H38N6O3S
Molecular Weight526.71 g/mol
Exact Mass526.27
IUPAC NameN-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1ccc(COC[C@H]2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)C2)nc1
InChIInChI=1S/C27H38N6O3S/c1-3-20-4-7-23(29-14-20)17-36-16-22-11-13-33(15-22)37(34,35)18-21-5-8-24(9-6-21)32(2)27-25-10-12-28-26(25)30-19-31-27/h4,7,10,12,14,19,21-22,24H,3,5-6,8-9,11,13,15-18H2,1-2H3,(H,28,30,31)/t21?,22-,24?/m0/s1
InChIKeyAEKGEXDIYOFBRS-MHIUNMELSA-N
XLogP3.78
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293141) is N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCc1ccc(COC[C@H]2CCN(S(=O)(=O)CC3CCC(N(C)c4ncnc5[nH]ccc45)CC3)C2)nc1.
What is the InChIKey of N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AEKGEXDIYOFBRS-MHIUNMELSA-N. The full InChI is InChI=1S/C27H38N6O3S/c1-3-20-4-7-23(29-14-20)17-36-16-22-11-13-33(15-22)37(34,35)18-21-5-8-24(9-6-21)32(2)27-25-10-12-28-26(25)30-19-31-27/h4,7,10,12,14,19,21-22,24H,3,5-6,8-9,11,13,15-18H2,1-2H3,(H,28,30,31)/t21?,22-,24?/m0/s1.
What are the key properties of N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 526.71 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-[(5-ethyl-2-pyridinyl)methoxymethyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).