N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide

C27H32N8O — CID 177353924

IUPACN,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide
SMILESCNc1ccc(-c2ccnc3c2cc(CN2CCN(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)nn1
InChIInChI=1S/C27H32N8O/c1-28-25-10-9-24(30-31-25)22-11-12-29-26-23(22)17-21(33(26)4)18-34-13-15-35(16-14-34)20-7-5-19(6-8-20)27(36)32(2)3/h5-12,17H,13-16,18H2,1-4H3,(H,28,31)
InChIKeyBHZMFSCWKGJBRU-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.10
Rot. Bonds6

About N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide

N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 177353924) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide
PubChem CID177353924
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC NameN,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide
SMILESCNc1ccc(-c2ccnc3c2cc(CN2CCN(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)nn1
InChIInChI=1S/C27H32N8O/c1-28-25-10-9-24(30-31-25)22-11-12-29-26-23(22)17-21(33(26)4)18-34-13-15-35(16-14-34)20-7-5-19(6-8-20)27(36)32(2)3/h5-12,17H,13-16,18H2,1-4H3,(H,28,31)
InChIKeyBHZMFSCWKGJBRU-UHFFFAOYSA-N
XLogP3.10
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide (CID 177353924) is N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide is CNc1ccc(-c2ccnc3c2cc(CN2CCN(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)nn1.
What is the InChIKey of N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is BHZMFSCWKGJBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-28-25-10-9-24(30-31-25)22-11-12-29-26-23(22)17-21(33(26)4)18-34-13-15-35(16-14-34)20-7-5-19(6-8-20)27(36)32(2)3/h5-12,17H,13-16,18H2,1-4H3,(H,28,31).
What are the key properties of N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide?
N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 484.61 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 177353924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).