6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide

C29H36N10O — CID 59624467

IUPAC6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(NC4CCC(N)CC4)nn4c(C(=O)Nc5ccncc5)cnc34)cc2)CC1
InChIInChI=1S/C29H36N10O/c1-37-14-16-38(17-15-37)24-8-6-21(7-9-24)33-25-18-27(34-22-4-2-20(30)3-5-22)36-39-26(19-32-28(25)39)29(40)35-23-10-12-31-13-11-23/h6-13,18-20,22,33H,2-5,14-17,30H2,1H3,(H,34,36)(H,31,35,40)
InChIKeyWUGVJFLMSSZMGN-UHFFFAOYSA-N
MW540.68 g/mol
LogP3.55
Rot. Bonds7

About 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624467) has the molecular formula C29H36N10O and a molecular weight of 540.68 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624467
Molecular FormulaC29H36N10O
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(NC4CCC(N)CC4)nn4c(C(=O)Nc5ccncc5)cnc34)cc2)CC1
InChIInChI=1S/C29H36N10O/c1-37-14-16-38(17-15-37)24-8-6-21(7-9-24)33-25-18-27(34-22-4-2-20(30)3-5-22)36-39-26(19-32-28(25)39)29(40)35-23-10-12-31-13-11-23/h6-13,18-20,22,33H,2-5,14-17,30H2,1H3,(H,34,36)(H,31,35,40)
InChIKeyWUGVJFLMSSZMGN-UHFFFAOYSA-N
XLogP3.55
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide (CID 59624467) is 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide is CN1CCN(c2ccc(Nc3cc(NC4CCC(N)CC4)nn4c(C(=O)Nc5ccncc5)cnc34)cc2)CC1.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is WUGVJFLMSSZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O/c1-37-14-16-38(17-15-37)24-8-6-21(7-9-24)33-25-18-27(34-22-4-2-20(30)3-5-22)36-39-26(19-32-28(25)39)29(40)35-23-10-12-31-13-11-23/h6-13,18-20,22,33H,2-5,14-17,30H2,1H3,(H,34,36)(H,31,35,40).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 540.68 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)amino]-8-[4-(4-methylpiperazin-1-yl)anilino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).