5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine

C26H31N9O — CID 73058300

IUPAC5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(Cc4cccnc4)CC3)cnc12
InChIInChI=1S/C26H31N9O/c1-18-17-36-10-9-34(18)23-11-22(21-13-30-26(27)31-14-21)32-35-24(15-29-25(23)35)20-4-7-33(8-5-20)16-19-3-2-6-28-12-19/h2-3,6,11-15,18,20H,4-5,7-10,16-17H2,1H3,(H2,27,30,31)/t18-/m0/s1
InChIKeyOKUBRDDFTLJQEH-SFHVURJKSA-N
MW485.60 g/mol
LogP2.77
Rot. Bonds5

About 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine

5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine (PubChem CID 73058300) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine
PubChem CID73058300
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(Cc4cccnc4)CC3)cnc12
InChIInChI=1S/C26H31N9O/c1-18-17-36-10-9-34(18)23-11-22(21-13-30-26(27)31-14-21)32-35-24(15-29-25(23)35)20-4-7-33(8-5-20)16-19-3-2-6-28-12-19/h2-3,6,11-15,18,20H,4-5,7-10,16-17H2,1H3,(H2,27,30,31)/t18-/m0/s1
InChIKeyOKUBRDDFTLJQEH-SFHVURJKSA-N
XLogP2.77
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine (CID 73058300) is 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(Cc4cccnc4)CC3)cnc12.
What is the InChIKey of 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine?
The InChIKey is OKUBRDDFTLJQEH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N9O/c1-18-17-36-10-9-34(18)23-11-22(21-13-30-26(27)31-14-21)32-35-24(15-29-25(23)35)20-4-7-33(8-5-20)16-19-3-2-6-28-12-19/h2-3,6,11-15,18,20H,4-5,7-10,16-17H2,1H3,(H2,27,30,31)/t18-/m0/s1.
What are the key properties of 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine?
5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine has a molecular weight of 485.60 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(3S)-3-methylmorpholin-4-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 73058300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).