N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine

C24H29N7O2S — CID 123750456

IUPACN-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine
SMILESC=NC=C(c1c(C)nc(-c2ccnc3[nH]c(S(C)(=O)=O)cc23)nc1N1CCNCC1)C1CCC1
InChIInChI=1S/C24H29N7O2S/c1-15-21(19(14-25-2)16-5-4-6-16)24(31-11-9-26-10-12-31)30-23(28-15)17-7-8-27-22-18(17)13-20(29-22)34(3,32)33/h7-8,13-14,16,26H,2,4-6,9-12H2,1,3H3,(H,27,29)
InChIKeyRWCXEKRGISCPJP-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.98
Rot. Bonds6

About N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine

N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine (PubChem CID 123750456) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine
PubChem CID123750456
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine
SMILESC=NC=C(c1c(C)nc(-c2ccnc3[nH]c(S(C)(=O)=O)cc23)nc1N1CCNCC1)C1CCC1
InChIInChI=1S/C24H29N7O2S/c1-15-21(19(14-25-2)16-5-4-6-16)24(31-11-9-26-10-12-31)30-23(28-15)17-7-8-27-22-18(17)13-20(29-22)34(3,32)33/h7-8,13-14,16,26H,2,4-6,9-12H2,1,3H3,(H,27,29)
InChIKeyRWCXEKRGISCPJP-UHFFFAOYSA-N
XLogP2.98
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69809726
N-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811602
N-[(3S,5S)-5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811936
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69812740
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868914
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
N-(cyclopropylmethyl)-4-[7-[(dimethylamino)methyl]-2-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 145949251
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine?
The IUPAC name of N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine (CID 123750456) is N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine.
What is the SMILES notation for N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine?
The canonical SMILES for N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine is C=NC=C(c1c(C)nc(-c2ccnc3[nH]c(S(C)(=O)=O)cc23)nc1N1CCNCC1)C1CCC1.
What is the InChIKey of N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine?
The InChIKey is RWCXEKRGISCPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-15-21(19(14-25-2)16-5-4-6-16)24(31-11-9-26-10-12-31)30-23(28-15)17-7-8-27-22-18(17)13-20(29-22)34(3,32)33/h7-8,13-14,16,26H,2,4-6,9-12H2,1,3H3,(H,27,29).
What are the key properties of N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine?
N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine has a molecular weight of 479.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine is sourced from PubChem (CID 123750456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).