Cdk9-IN-1

C26H21N5O4S — CID 66577006

IUPACN-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
InChIKeyCKUFOBCNTCLXJP-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.37
Rot. Bonds6

About Cdk9-IN-1

Cdk9-IN-1 (PubChem CID 66577006) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameCdk9-IN-1
PubChem CID66577006
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC NameN-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
InChIKeyCKUFOBCNTCLXJP-UHFFFAOYSA-N
XLogP4.37
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Cdk9-IN-1?
The IUPAC name of Cdk9-IN-1 (CID 66577006) is N-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for Cdk9-IN-1?
The canonical SMILES for Cdk9-IN-1 is Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O.
What is the InChIKey of Cdk9-IN-1?
The InChIKey is CKUFOBCNTCLXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29).
What are the key properties of Cdk9-IN-1?
Cdk9-IN-1 has a molecular weight of 499.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Cdk9-IN-1 is sourced from PubChem (CID 66577006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).