6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine

C29H28FN9 — CID 44519529

IUPAC6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
SMILESFc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ncccn6)CC5)n4)n3n2)c1
InChIInChI=1S/C29H28FN9/c30-22-6-1-5-21(19-22)24-8-3-14-38(24)28-11-10-26-33-20-25(39(26)35-28)23-7-2-9-27(34-23)36-15-17-37(18-16-36)29-31-12-4-13-32-29/h1-2,4-7,9-13,19-20,24H,3,8,14-18H2
InChIKeyKLBXBOONDCUNID-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.39
Rot. Bonds5

About 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine

6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine (PubChem CID 44519529) has the molecular formula C29H28FN9 and a molecular weight of 521.60 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
PubChem CID44519529
Molecular FormulaC29H28FN9
Molecular Weight521.60 g/mol
Exact Mass521.25
IUPAC Name6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
SMILESFc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ncccn6)CC5)n4)n3n2)c1
InChIInChI=1S/C29H28FN9/c30-22-6-1-5-21(19-22)24-8-3-14-38(24)28-11-10-26-33-20-25(39(26)35-28)23-7-2-9-27(34-23)36-15-17-37(18-16-36)29-31-12-4-13-32-29/h1-2,4-7,9-13,19-20,24H,3,8,14-18H2
InChIKeyKLBXBOONDCUNID-UHFFFAOYSA-N
XLogP4.39
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine (CID 44519529) is 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine is Fc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ncccn6)CC5)n4)n3n2)c1.
What is the InChIKey of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
The InChIKey is KLBXBOONDCUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9/c30-22-6-1-5-21(19-22)24-8-3-14-38(24)28-11-10-26-33-20-25(39(26)35-28)23-7-2-9-27(34-23)36-15-17-37(18-16-36)29-31-12-4-13-32-29/h1-2,4-7,9-13,19-20,24H,3,8,14-18H2.
What are the key properties of 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine has a molecular weight of 521.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 44519529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).