6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one

C28H30ClN7O2 — CID 172970751

IUPAC6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one
SMILESO=c1c2cnc(-c3ccccc3)nc2c(N2CCOCC2)nn1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H30ClN7O2/c29-22-7-4-8-23(19-22)34-12-9-33(10-13-34)11-14-36-28(37)24-20-30-26(21-5-2-1-3-6-21)31-25(24)27(32-36)35-15-17-38-18-16-35/h1-8,19-20H,9-18H2
InChIKeyMKPHBZVDXKWYCX-UHFFFAOYSA-N
MW532.05 g/mol
LogP3.17
Rot. Bonds6

About 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one

6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 172970751) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one
PubChem CID172970751
Molecular FormulaC28H30ClN7O2
Molecular Weight532.05 g/mol
Exact Mass531.21
IUPAC Name6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one
SMILESO=c1c2cnc(-c3ccccc3)nc2c(N2CCOCC2)nn1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H30ClN7O2/c29-22-7-4-8-23(19-22)34-12-9-33(10-13-34)11-14-36-28(37)24-20-30-26(21-5-2-1-3-6-21)31-25(24)27(32-36)35-15-17-38-18-16-35/h1-8,19-20H,9-18H2
InChIKeyMKPHBZVDXKWYCX-UHFFFAOYSA-N
XLogP3.17
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one (CID 172970751) is 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one is O=c1c2cnc(-c3ccccc3)nc2c(N2CCOCC2)nn1CCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one?
The InChIKey is MKPHBZVDXKWYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c29-22-7-4-8-23(19-22)34-12-9-33(10-13-34)11-14-36-28(37)24-20-30-26(21-5-2-1-3-6-21)31-25(24)27(32-36)35-15-17-38-18-16-35/h1-8,19-20H,9-18H2.
What are the key properties of 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one?
6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 532.05 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-morpholin-4-yl-2-phenylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 172970751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).