4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine

C23H23ClN6O2S — CID 87192291

IUPAC4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1
InChIInChI=1S/C23H23ClN6O2S/c24-21-13-20(28-23(29-21)27-16-10-8-15(25)9-11-16)19-14-30(22-18(19)7-4-12-26-22)33(31,32)17-5-2-1-3-6-17/h1-7,12-16H,8-11,25H2,(H,27,28,29)
InChIKeyZSYJWYCLXQQJDH-UHFFFAOYSA-N
MW483.00 g/mol
LogP4.07
Rot. Bonds5

About 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 87192291) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID87192291
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1
InChIInChI=1S/C23H23ClN6O2S/c24-21-13-20(28-23(29-21)27-16-10-8-15(25)9-11-16)19-14-30(22-18(19)7-4-12-26-22)33(31,32)17-5-2-1-3-6-17/h1-7,12-16H,8-11,25H2,(H,27,28,29)
InChIKeyZSYJWYCLXQQJDH-UHFFFAOYSA-N
XLogP4.07
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine (CID 87192291) is 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1.
What is the InChIKey of 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is ZSYJWYCLXQQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c24-21-13-20(28-23(29-21)27-16-10-8-15(25)9-11-16)19-14-30(22-18(19)7-4-12-26-22)33(31,32)17-5-2-1-3-6-17/h1-7,12-16H,8-11,25H2,(H,27,28,29).
What are the key properties of 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 483.00 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 87192291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).