4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C21H30N8 — CID 53357829

IUPAC4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESCC(C)CCNc1ncc(-c2cnc3ccc(NC4CCC(N)CC4)nn23)cn1
InChIInChI=1S/C21H30N8/c1-14(2)9-10-23-21-25-11-15(12-26-21)18-13-24-20-8-7-19(28-29(18)20)27-17-5-3-16(22)4-6-17/h7-8,11-14,16-17H,3-6,9-10,22H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyHUABAXSVWNBNHB-UHFFFAOYSA-N
MW394.53 g/mol
LogP3.33
Rot. Bonds7

About 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 53357829) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID53357829
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESCC(C)CCNc1ncc(-c2cnc3ccc(NC4CCC(N)CC4)nn23)cn1
InChIInChI=1S/C21H30N8/c1-14(2)9-10-23-21-25-11-15(12-26-21)18-13-24-20-8-7-19(28-29(18)20)27-17-5-3-16(22)4-6-17/h7-8,11-14,16-17H,3-6,9-10,22H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyHUABAXSVWNBNHB-UHFFFAOYSA-N
XLogP3.33
TPSA106.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 157049301
(5-Isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-pyridin-2-ylmethyl-amine
CID 1966501
5-(Piperidin-3-yl)-3-(pyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53326009
3-[6-(isopentylamino)-3-pyridyl]-N-(4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53357175
N4-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 53357315
3-[2-(isopentylamino)pyrimidin-4-yl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53357691
3-[2-(isopentylamino)pyrimidin-5-yl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53357693
3-[6-(isopentylamino)-3-pyridyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53357953
3-[6-(cyclopropylmethylamino)-3-pyridyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53357955
3-[6-(butylamino)-3-pyridyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 53358067
5-[6-(4-amino-1-piperidyl)imidazo[1,2-b]pyridazin-3-yl]-N-isopentyl-pyridin-2-amine
CID 53358071
3-[6-(isopentylamino)-3-pyridyl]-N-(1-methylpyrrolidin-3-yl)imidazo[1,2-b]pyridazin-6-amine
CID 53358184

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 53357829) is 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is CC(C)CCNc1ncc(-c2cnc3ccc(NC4CCC(N)CC4)nn23)cn1.
What is the InChIKey of 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is HUABAXSVWNBNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-14(2)9-10-23-21-25-11-15(12-26-21)18-13-24-20-8-7-19(28-29(18)20)27-17-5-3-16(22)4-6-17/h7-8,11-14,16-17H,3-6,9-10,22H2,1-2H3,(H,27,28)(H,23,25,26).
What are the key properties of 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 394.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(3-methylbutylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 53357829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).