4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine

C23H20ClN7O3S — CID 156758557

IUPAC4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOc1nn(C)cc1Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(Cl)nccc23)n1
InChIInChI=1S/C23H20ClN7O3S/c1-14-4-6-15(7-5-14)35(32,33)31-12-17(16-8-10-25-21(24)20(16)31)18-9-11-26-23(27-18)28-19-13-30(2)29-22(19)34-3/h4-13H,1-3H3,(H,26,27,28)
InChIKeyOGCPNMROTTZVMA-UHFFFAOYSA-N
MW509.98 g/mol
LogP4.18
Rot. Bonds6

About 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 156758557) has the molecular formula C23H20ClN7O3S and a molecular weight of 509.98 g/mol. Its IUPAC name is 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID156758557
Molecular FormulaC23H20ClN7O3S
Molecular Weight509.98 g/mol
Exact Mass509.10
IUPAC Name4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOc1nn(C)cc1Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(Cl)nccc23)n1
InChIInChI=1S/C23H20ClN7O3S/c1-14-4-6-15(7-5-14)35(32,33)31-12-17(16-8-10-25-21(24)20(16)31)18-9-11-26-23(27-18)28-19-13-30(2)29-22(19)34-3/h4-13H,1-3H3,(H,26,27,28)
InChIKeyOGCPNMROTTZVMA-UHFFFAOYSA-N
XLogP4.18
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 156758557) is 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine is COc1nn(C)cc1Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(Cl)nccc23)n1.
What is the InChIKey of 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is OGCPNMROTTZVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3S/c1-14-4-6-15(7-5-14)35(32,33)31-12-17(16-8-10-25-21(24)20(16)31)18-9-11-26-23(27-18)28-19-13-30(2)29-22(19)34-3/h4-13H,1-3H3,(H,26,27,28).
What are the key properties of 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 509.98 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 156758557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).