N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine

C29H31N9O — CID 86582300

IUPACN-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine
SMILESc1ccc2nc(NCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1
InChIInChI=1S/C29H31N9O/c1-2-4-23-21(3-1)5-7-26(34-23)31-20-24-28(22-6-8-27(32-19-22)37-13-11-30-12-14-37)38-29(35-24)25(9-10-33-38)36-15-17-39-18-16-36/h1-10,19,30H,11-18,20H2,(H,31,34)
InChIKeyHRHQBRNRZWECQX-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.20
Rot. Bonds6

About N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine

N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine (PubChem CID 86582300) has the molecular formula C29H31N9O and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine.

Molecular Properties

Compound NameN-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine
PubChem CID86582300
Molecular FormulaC29H31N9O
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC NameN-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine
SMILESc1ccc2nc(NCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1
InChIInChI=1S/C29H31N9O/c1-2-4-23-21(3-1)5-7-26(34-23)31-20-24-28(22-6-8-27(32-19-22)37-13-11-30-12-14-37)38-29(35-24)25(9-10-33-38)36-15-17-39-18-16-36/h1-10,19,30H,11-18,20H2,(H,31,34)
InChIKeyHRHQBRNRZWECQX-UHFFFAOYSA-N
XLogP3.20
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine?
The IUPAC name of N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine (CID 86582300) is N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine.
What is the SMILES notation for N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine?
The canonical SMILES for N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine is c1ccc2nc(NCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1.
What is the InChIKey of N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine?
The InChIKey is HRHQBRNRZWECQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O/c1-2-4-23-21(3-1)5-7-26(34-23)31-20-24-28(22-6-8-27(32-19-22)37-13-11-30-12-14-37)38-29(35-24)25(9-10-33-38)36-15-17-39-18-16-36/h1-10,19,30H,11-18,20H2,(H,31,34).
What are the key properties of N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine?
N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine has a molecular weight of 521.63 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine is sourced from PubChem (CID 86582300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).