N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide

C34H39N16O2+ — CID 123696817

IUPACN-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCN(C)c1cnnc(NC(=O)c2c[n+](CN(C)c3ccnc(NC(=O)c4cnc5ccc(N6CCCC6)nn45)n3)c3ccc(N4CCCC4)nn23)c1
InChIInChI=1S/C34H38N16O2/c1-44(2)23-18-26(41-37-19-23)38-33(52)25-21-48(31-11-10-30(43-50(25)31)47-16-6-7-17-47)22-45(3)28-12-13-35-34(39-28)40-32(51)24-20-36-27-8-9-29(42-49(24)27)46-14-4-5-15-46/h8-13,18-21H,4-7,14-17,22H2,1-3H3,(H-,35,38,39,40,41,51,52)/p+1
InChIKeyCXRXGIYSXUIQEP-UHFFFAOYSA-O
MW703.80 g/mol
LogP2.11
Rot. Bonds10

About N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide

N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123696817) has the molecular formula C34H39N16O2+ and a molecular weight of 703.80 g/mol. Its IUPAC name is N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123696817
Molecular FormulaC34H39N16O2+
Molecular Weight703.80 g/mol
Exact Mass703.34
IUPAC NameN-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCN(C)c1cnnc(NC(=O)c2c[n+](CN(C)c3ccnc(NC(=O)c4cnc5ccc(N6CCCC6)nn45)n3)c3ccc(N4CCCC4)nn23)c1
InChIInChI=1S/C34H38N16O2/c1-44(2)23-18-26(41-37-19-23)38-33(52)25-21-48(31-11-10-30(43-50(25)31)47-16-6-7-17-47)22-45(3)28-12-13-35-34(39-28)40-32(51)24-20-36-27-8-9-29(42-49(24)27)46-14-4-5-15-46/h8-13,18-21H,4-7,14-17,22H2,1-3H3,(H-,35,38,39,40,41,51,52)/p+1
InChIKeyCXRXGIYSXUIQEP-UHFFFAOYSA-O
XLogP2.11
TPSA174.09 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123696817) is N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide is CN(C)c1cnnc(NC(=O)c2c[n+](CN(C)c3ccnc(NC(=O)c4cnc5ccc(N6CCCC6)nn45)n3)c3ccc(N4CCCC4)nn23)c1.
What is the InChIKey of N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is CXRXGIYSXUIQEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N16O2/c1-44(2)23-18-26(41-37-19-23)38-33(52)25-21-48(31-11-10-30(43-50(25)31)47-16-6-7-17-47)22-45(3)28-12-13-35-34(39-28)40-32(51)24-20-36-27-8-9-29(42-49(24)27)46-14-4-5-15-46/h8-13,18-21H,4-7,14-17,22H2,1-3H3,(H-,35,38,39,40,41,51,52)/p+1.
What are the key properties of N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 703.80 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123696817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).