2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one

C20H27ClFN5O — CID 168963339

IUPAC2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(CCCN)c3ccc(F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C20H27ClFN5O/c1-24-18-13-25-27(20(28)19(18)21)17-9-7-16(8-10-17)26(12-2-11-23)15-5-3-14(22)4-6-15/h3-6,13,16-17,24H,2,7-12,23H2,1H3
InChIKeyFMPSVVYSOHENKD-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one

2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one (PubChem CID 168963339) has the molecular formula C20H27ClFN5O and a molecular weight of 407.92 g/mol. Its IUPAC name is 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one
PubChem CID168963339
Molecular FormulaC20H27ClFN5O
Molecular Weight407.92 g/mol
Exact Mass407.19
IUPAC Name2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(CCCN)c3ccc(F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C20H27ClFN5O/c1-24-18-13-25-27(20(28)19(18)21)17-9-7-16(8-10-17)26(12-2-11-23)15-5-3-14(22)4-6-15/h3-6,13,16-17,24H,2,7-12,23H2,1H3
InChIKeyFMPSVVYSOHENKD-UHFFFAOYSA-N
XLogP3.42
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one?
The IUPAC name of 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one (CID 168963339) is 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one is CNc1cnn(C2CCC(N(CCCN)c3ccc(F)cc3)CC2)c(=O)c1Cl.
What is the InChIKey of 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one?
The InChIKey is FMPSVVYSOHENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O/c1-24-18-13-25-27(20(28)19(18)21)17-9-7-16(8-10-17)26(12-2-11-23)15-5-3-14(22)4-6-15/h3-6,13,16-17,24H,2,7-12,23H2,1H3.
What are the key properties of 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one?
2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one has a molecular weight of 407.92 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 168963339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).