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

C29H29N9O2 — CID 86582452

IUPACN-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide
SMILESO=C(Nc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(N2CCNCC2)nc1)c1ccc2ccccc2n1
InChIInChI=1S/C29H29N9O2/c39-29(23-7-5-20-3-1-2-4-22(20)33-23)35-27-26(21-6-8-25(31-19-21)37-13-11-30-12-14-37)38-28(34-27)24(9-10-32-38)36-15-17-40-18-16-36/h1-10,19,30H,11-18H2,(H,35,39)
InChIKeyAWXJMHOGCXLQNN-UHFFFAOYSA-N
MW535.61 g/mol
LogP2.84
Rot. Bonds5

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

N-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide (PubChem CID 86582452) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 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]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide
PubChem CID86582452
Molecular FormulaC29H29N9O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC NameN-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide
SMILESO=C(Nc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(N2CCNCC2)nc1)c1ccc2ccccc2n1
InChIInChI=1S/C29H29N9O2/c39-29(23-7-5-20-3-1-2-4-22(20)33-23)35-27-26(21-6-8-25(31-19-21)37-13-11-30-12-14-37)38-28(34-27)24(9-10-32-38)36-15-17-40-18-16-36/h1-10,19,30H,11-18H2,(H,35,39)
InChIKeyAWXJMHOGCXLQNN-UHFFFAOYSA-N
XLogP2.84
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 52.84
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]quinoline-2-carboxamide?
The IUPAC name of N-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide (CID 86582452) is N-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide.
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]quinoline-2-carboxamide?
The canonical SMILES for N-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide is O=C(Nc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(N2CCNCC2)nc1)c1ccc2ccccc2n1.
What is the InChIKey of N-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide?
The InChIKey is AWXJMHOGCXLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O2/c39-29(23-7-5-20-3-1-2-4-22(20)33-23)35-27-26(21-6-8-25(31-19-21)37-13-11-30-12-14-37)38-28(34-27)24(9-10-32-38)36-15-17-40-18-16-36/h1-10,19,30H,11-18H2,(H,35,39).
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]quinoline-2-carboxamide?
N-[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]quinoline-2-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 2.84, 5 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]quinoline-2-carboxamide is sourced from PubChem (CID 86582452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).