N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide

C26H34N6O3S — CID 139410928

IUPACN,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC1CC(n2cc(C(=O)N(C)C)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1
InChIInChI=1S/C26H34N6O3S/c1-27-18-15-20(16-18)32-17-23(26(33)29(2)3)22-9-10-24(28-25(22)32)31-13-11-30(12-14-31)19-5-7-21(8-6-19)36(4,34)35/h5-10,17-18,20,27H,11-16H2,1-4H3
InChIKeyRKHZERAIVOBNLQ-UHFFFAOYSA-N
MW510.66 g/mol
LogP2.39
Rot. Bonds6

About N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide

N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 139410928) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID139410928
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC NameN,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC1CC(n2cc(C(=O)N(C)C)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1
InChIInChI=1S/C26H34N6O3S/c1-27-18-15-20(16-18)32-17-23(26(33)29(2)3)22-9-10-24(28-25(22)32)31-13-11-30(12-14-31)19-5-7-21(8-6-19)36(4,34)35/h5-10,17-18,20,27H,11-16H2,1-4H3
InChIKeyRKHZERAIVOBNLQ-UHFFFAOYSA-N
XLogP2.39
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 139410928) is N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide is CNC1CC(n2cc(C(=O)N(C)C)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1.
What is the InChIKey of N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is RKHZERAIVOBNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-27-18-15-20(16-18)32-17-23(26(33)29(2)3)22-9-10-24(28-25(22)32)31-13-11-30(12-14-31)19-5-7-21(8-6-19)36(4,34)35/h5-10,17-18,20,27H,11-16H2,1-4H3.
What are the key properties of N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide?
N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 139410928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).