4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

C30H45N7O — CID 165370918

IUPAC4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCNCCN(C[C@H](C)c1ccc(-c2cc3c(N4CCN(C(=O)NC(C)C)CC4)ccnn3c2)cc1)C(C)C
InChIInChI=1S/C30H45N7O/c1-22(2)33-30(38)35-17-15-34(16-18-35)28-11-12-32-37-21-27(19-29(28)37)26-9-7-25(8-10-26)24(5)20-36(23(3)4)14-13-31-6/h7-12,19,21-24,31H,13-18,20H2,1-6H3,(H,33,38)/t24-/m0/s1
InChIKeyAWSHROURUDVLGJ-DEOSSOPVSA-N
MW519.74 g/mol
LogP4.27
Rot. Bonds10

About 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 165370918) has the molecular formula C30H45N7O and a molecular weight of 519.74 g/mol. Its IUPAC name is 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID165370918
Molecular FormulaC30H45N7O
Molecular Weight519.74 g/mol
Exact Mass519.37
IUPAC Name4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCNCCN(C[C@H](C)c1ccc(-c2cc3c(N4CCN(C(=O)NC(C)C)CC4)ccnn3c2)cc1)C(C)C
InChIInChI=1S/C30H45N7O/c1-22(2)33-30(38)35-17-15-34(16-18-35)28-11-12-32-37-21-27(19-29(28)37)26-9-7-25(8-10-26)24(5)20-36(23(3)4)14-13-31-6/h7-12,19,21-24,31H,13-18,20H2,1-6H3,(H,33,38)/t24-/m0/s1
InChIKeyAWSHROURUDVLGJ-DEOSSOPVSA-N
XLogP4.27
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.74
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-propan-2-yl-4-[6-[5-(1-propan-2-ylpyrrolidin-3-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide
CID 145385126
ethanol;4-[6-(5-piperidin-3-yl-2-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 145385202
ethyl 4-[6-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 145385148
6-(4-heptan-4-ylphenyl)-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine
CID 145385150
4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide
CID 137249549
4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide
CID 146343531
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113078021
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
4-(2-methyl-5-propan-2-ylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812678
1-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]-3-phenylbutan-1-one
CID 172585301
N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42934794

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (CID 165370918) is 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is CNCCN(C[C@H](C)c1ccc(-c2cc3c(N4CCN(C(=O)NC(C)C)CC4)ccnn3c2)cc1)C(C)C.
What is the InChIKey of 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is AWSHROURUDVLGJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H45N7O/c1-22(2)33-30(38)35-17-15-34(16-18-35)28-11-12-32-37-21-27(19-29(28)37)26-9-7-25(8-10-26)24(5)20-36(23(3)4)14-13-31-6/h7-12,19,21-24,31H,13-18,20H2,1-6H3,(H,33,38)/t24-/m0/s1.
What are the key properties of 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 519.74 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 165370918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).