4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine

C45H51N15O — CID 143226033

IUPAC4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine
SMILESCN1CCN(c2cc(N3CCN(c4ncc(-c5ccc(-c6nnc(N7CCN(c8ncccn8)CC7)cc6N6CCOCC6)cc5)cn4)CC3)nnc2-c2ccccc2)CC1
InChIInChI=1S/C45H51N15O/c1-54-14-16-55(17-15-54)38-30-40(50-52-42(38)35-6-3-2-4-7-35)58-20-24-60(25-21-58)45-48-32-37(33-49-45)34-8-10-36(11-9-34)43-39(56-26-28-61-29-27-56)31-41(51-53-43)57-18-22-59(23-19-57)44-46-12-5-13-47-44/h2-13,30-33H,14-29H2,1H3
InChIKeyPJJYYJDMMJRDJX-UHFFFAOYSA-N
MW818.01 g/mol
LogP4.09
Rot. Bonds9

About 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine

4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine (PubChem CID 143226033) has the molecular formula C45H51N15O and a molecular weight of 818.01 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine
PubChem CID143226033
Molecular FormulaC45H51N15O
Molecular Weight818.01 g/mol
Exact Mass817.44
IUPAC Name4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine
SMILESCN1CCN(c2cc(N3CCN(c4ncc(-c5ccc(-c6nnc(N7CCN(c8ncccn8)CC7)cc6N6CCOCC6)cc5)cn4)CC3)nnc2-c2ccccc2)CC1
InChIInChI=1S/C45H51N15O/c1-54-14-16-55(17-15-54)38-30-40(50-52-42(38)35-6-3-2-4-7-35)58-20-24-60(25-21-58)45-48-32-37(33-49-45)34-8-10-36(11-9-34)43-39(56-26-28-61-29-27-56)31-41(51-53-43)57-18-22-59(23-19-57)44-46-12-5-13-47-44/h2-13,30-33H,14-29H2,1H3
InChIKeyPJJYYJDMMJRDJX-UHFFFAOYSA-N
XLogP4.09
TPSA135.03 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.01
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine?
The IUPAC name of 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine (CID 143226033) is 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine.
What is the SMILES notation for 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine?
The canonical SMILES for 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine is CN1CCN(c2cc(N3CCN(c4ncc(-c5ccc(-c6nnc(N7CCN(c8ncccn8)CC7)cc6N6CCOCC6)cc5)cn4)CC3)nnc2-c2ccccc2)CC1.
What is the InChIKey of 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine?
The InChIKey is PJJYYJDMMJRDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N15O/c1-54-14-16-55(17-15-54)38-30-40(50-52-42(38)35-6-3-2-4-7-35)58-20-24-60(25-21-58)45-48-32-37(33-49-45)34-8-10-36(11-9-34)43-39(56-26-28-61-29-27-56)31-41(51-53-43)57-18-22-59(23-19-57)44-46-12-5-13-47-44/h2-13,30-33H,14-29H2,1H3.
What are the key properties of 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine?
4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine has a molecular weight of 818.01 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-[4-[5-(4-methylpiperazin-1-yl)-6-phenylpyridazin-3-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]morpholine is sourced from PubChem (CID 143226033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).