7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H31N7O5S — CID 137363821

IUPAC7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C29H31N7O5S/c1-19-7-9-21(10-8-19)42(37,38)36-14-11-22-27(32-29(33-28(22)36)34-12-5-6-13-34)31-25-17-35(18-30-25)20-15-23(39-2)26(41-4)24(16-20)40-3/h7-11,14-18H,5-6,12-13H2,1-4H3,(H,31,32,33)
InChIKeyPDDREVRYLAHQHS-UHFFFAOYSA-N
MW589.68 g/mol
LogP4.53
Rot. Bonds9

About 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 137363821) has the molecular formula C29H31N7O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID137363821
Molecular FormulaC29H31N7O5S
Molecular Weight589.68 g/mol
Exact Mass589.21
IUPAC Name7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C29H31N7O5S/c1-19-7-9-21(10-8-19)42(37,38)36-14-11-22-27(32-29(33-28(22)36)34-12-5-6-13-34)31-25-17-35(18-30-25)20-15-23(39-2)26(41-4)24(16-20)40-3/h7-11,14-18H,5-6,12-13H2,1-4H3,(H,31,32,33)
InChIKeyPDDREVRYLAHQHS-UHFFFAOYSA-N
XLogP4.53
TPSA125.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 137363821) is 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc(OC)c1OC.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PDDREVRYLAHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5S/c1-19-7-9-21(10-8-19)42(37,38)36-14-11-22-27(32-29(33-28(22)36)34-12-5-6-13-34)31-25-17-35(18-30-25)20-15-23(39-2)26(41-4)24(16-20)40-3/h7-11,14-18H,5-6,12-13H2,1-4H3,(H,31,32,33).
What are the key properties of 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 589.68 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 137363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).