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

C22H25N9 — CID 66550076

IUPAC4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(NCc5cccnc5)nc4)n3n2)CC1
InChIInChI=1S/C22H25N9/c23-17-3-5-18(6-4-17)29-20-7-8-21-25-14-19(31(21)30-20)16-12-27-22(28-13-16)26-11-15-2-1-9-24-10-15/h1-2,7-10,12-14,17-18H,3-6,11,23H2,(H,29,30)(H,26,27,28)
InChIKeyKXJXNMCEMKIPRD-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.88
Rot. Bonds6

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

4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 66550076) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID66550076
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(NCc5cccnc5)nc4)n3n2)CC1
InChIInChI=1S/C22H25N9/c23-17-3-5-18(6-4-17)29-20-7-8-21-25-14-19(31(21)30-20)16-12-27-22(28-13-16)26-11-15-2-1-9-24-10-15/h1-2,7-10,12-14,17-18H,3-6,11,23H2,(H,29,30)(H,26,27,28)
InChIKeyKXJXNMCEMKIPRD-UHFFFAOYSA-N
XLogP2.88
TPSA118.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 66550076) is 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc3ncc(-c4cnc(NCc5cccnc5)nc4)n3n2)CC1.
What is the InChIKey of 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is KXJXNMCEMKIPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9/c23-17-3-5-18(6-4-17)29-20-7-8-21-25-14-19(31(21)30-20)16-12-27-22(28-13-16)26-11-15-2-1-9-24-10-15/h1-2,7-10,12-14,17-18H,3-6,11,23H2,(H,29,30)(H,26,27,28).
What are the key properties of 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 415.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66550076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).