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

C22H28N6O2S — CID 58293131

IUPACN-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC(c3cccnc3)C2)CC1
InChIInChI=1S/C22H28N6O2S/c1-27(22-20-8-10-24-21(20)25-15-26-22)19-6-4-16(5-7-19)14-31(29,30)28-12-18(13-28)17-3-2-9-23-11-17/h2-3,8-11,15-16,18-19H,4-7,12-14H2,1H3,(H,24,25,26)
InChIKeyWRMUCSRNTGAMJE-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.78
Rot. Bonds6

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

N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58293131) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58293131
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC(c3cccnc3)C2)CC1
InChIInChI=1S/C22H28N6O2S/c1-27(22-20-8-10-24-21(20)25-15-26-22)19-6-4-16(5-7-19)14-31(29,30)28-12-18(13-28)17-3-2-9-23-11-17/h2-3,8-11,15-16,18-19H,4-7,12-14H2,1H3,(H,24,25,26)
InChIKeyWRMUCSRNTGAMJE-UHFFFAOYSA-N
XLogP2.78
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58293131) is N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC(c3cccnc3)C2)CC1.
What is the InChIKey of N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WRMUCSRNTGAMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-27(22-20-8-10-24-21(20)25-15-26-22)19-6-4-16(5-7-19)14-31(29,30)28-12-18(13-28)17-3-2-9-23-11-17/h2-3,8-11,15-16,18-19H,4-7,12-14H2,1H3,(H,24,25,26).
What are the key properties of N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 440.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(3-pyridin-3-ylazetidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58293131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).