8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile

C28H31N7O — CID 59314055

IUPAC8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCCN(CC)c1ccc(Nc2cc(N(Cc3ccc(OC)cc3)C3CC3)c3ncc(C#N)n3n2)cc1
InChIInChI=1S/C28H31N7O/c1-4-33(5-2)22-10-8-21(9-11-22)31-27-16-26(28-30-18-24(17-29)35(28)32-27)34(23-12-13-23)19-20-6-14-25(36-3)15-7-20/h6-11,14-16,18,23H,4-5,12-13,19H2,1-3H3,(H,31,32)
InChIKeyQBAMONXVNDNTPF-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.37
Rot. Bonds10

About 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile

8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 59314055) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID59314055
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCCN(CC)c1ccc(Nc2cc(N(Cc3ccc(OC)cc3)C3CC3)c3ncc(C#N)n3n2)cc1
InChIInChI=1S/C28H31N7O/c1-4-33(5-2)22-10-8-21(9-11-22)31-27-16-26(28-30-18-24(17-29)35(28)32-27)34(23-12-13-23)19-20-6-14-25(36-3)15-7-20/h6-11,14-16,18,23H,4-5,12-13,19H2,1-3H3,(H,31,32)
InChIKeyQBAMONXVNDNTPF-UHFFFAOYSA-N
XLogP5.37
TPSA81.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 141386326
8-[ethyl-[(4-methoxyphenyl)methyl]amino]-6-methylimidazo[1,2-b]pyridazine-3-carbonitrile
CID 70959519
4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 131743274
8-[(6-bromo-2-pyridinyl)-[(4-methoxyphenyl)methyl]amino]-6-[(2-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 162390683
2-[3-(azetidin-3-yl)-2-chloro-5-cyanoanilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 86708598
2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 147093343
6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 59313898
2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253367
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
CID 59314034
2-[2-chloro-5-cyano-3-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253573
methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 131732389
6-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624423

Frequently Asked Questions

What is the IUPAC name of 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 59314055) is 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is CCN(CC)c1ccc(Nc2cc(N(Cc3ccc(OC)cc3)C3CC3)c3ncc(C#N)n3n2)cc1.
What is the InChIKey of 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is QBAMONXVNDNTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-4-33(5-2)22-10-8-21(9-11-22)31-27-16-26(28-30-18-24(17-29)35(28)32-27)34(23-12-13-23)19-20-6-14-25(36-3)15-7-20/h6-11,14-16,18,23H,4-5,12-13,19H2,1-3H3,(H,31,32).
What are the key properties of 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?
8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 59314055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).