3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine

C27H24N6O3S — CID 163890521

IUPAC3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine
SMILESC/C=C\c1nc(Nc2cccc(N)c2)nc(Oc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)c1C
InChIInChI=1S/C27H24N6O3S/c1-3-8-24-18(2)26(32-27(31-24)30-21-10-7-9-20(28)16-21)36-22-15-19-13-14-33(25(19)29-17-22)37(34,35)23-11-5-4-6-12-23/h3-17H,28H2,1-2H3,(H,30,31,32)/b8-3-
InChIKeyQBDHXNUAWBJDBW-BAQGIRSFSA-N
MW512.60 g/mol
LogP5.52
Rot. Bonds7

About 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine

3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 163890521) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID163890521
Molecular FormulaC27H24N6O3S
Molecular Weight512.60 g/mol
Exact Mass512.16
IUPAC Name3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine
SMILESC/C=C\c1nc(Nc2cccc(N)c2)nc(Oc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)c1C
InChIInChI=1S/C27H24N6O3S/c1-3-8-24-18(2)26(32-27(31-24)30-21-10-7-9-20(28)16-21)36-22-15-19-13-14-33(25(19)29-17-22)37(34,35)23-11-5-4-6-12-23/h3-17H,28H2,1-2H3,(H,30,31,32)/b8-3-
InChIKeyQBDHXNUAWBJDBW-BAQGIRSFSA-N
XLogP5.52
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine (CID 163890521) is 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine is C/C=C\c1nc(Nc2cccc(N)c2)nc(Oc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)c1C.
What is the InChIKey of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is QBDHXNUAWBJDBW-BAQGIRSFSA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-3-8-24-18(2)26(32-27(31-24)30-21-10-7-9-20(28)16-21)36-22-15-19-13-14-33(25(19)29-17-22)37(34,35)23-11-5-4-6-12-23/h3-17H,28H2,1-2H3,(H,30,31,32)/b8-3-.
What are the key properties of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine?
3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 512.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxy-5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 163890521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).