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

C23H23ClN6O2S — CID 87192197

IUPAC1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)C1
InChIInChI=1S/C23H23ClN6O2S/c24-21-13-20(28-23(29-21)27-16-7-4-6-15(25)12-16)19-14-30(22-18(19)10-5-11-26-22)33(31,32)17-8-2-1-3-9-17/h1-3,5,8-11,13-16H,4,6-7,12,25H2,(H,27,28,29)
InChIKeyGAPNDNKEWIVGFR-UHFFFAOYSA-N
MW483.00 g/mol
LogP4.07
Rot. Bonds5

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

1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine (PubChem CID 87192197) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine
PubChem CID87192197
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)C1
InChIInChI=1S/C23H23ClN6O2S/c24-21-13-20(28-23(29-21)27-16-7-4-6-15(25)12-16)19-14-30(22-18(19)10-5-11-26-22)33(31,32)17-8-2-1-3-9-17/h1-3,5,8-11,13-16H,4,6-7,12,25H2,(H,27,28,29)
InChIKeyGAPNDNKEWIVGFR-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 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine (CID 87192197) is 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine is NC1CCCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)C1.
What is the InChIKey of 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine?
The InChIKey is GAPNDNKEWIVGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c24-21-13-20(28-23(29-21)27-16-7-4-6-15(25)12-16)19-14-30(22-18(19)10-5-11-26-22)33(31,32)17-8-2-1-3-9-17/h1-3,5,8-11,13-16H,4,6-7,12,25H2,(H,27,28,29).
What are the key properties of 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine?
1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-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 1-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 87192197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).