5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one

C26H29N7O2 — CID 3237600

IUPAC5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H29N7O2/c1-19-22-18-29-33(21-8-4-3-5-9-21)25(35)24(22)20(2)32(19)13-6-10-23(34)30-14-16-31(17-15-30)26-27-11-7-12-28-26/h3-5,7-9,11-12,18H,6,10,13-17H2,1-2H3
InChIKeyCQBDPSHRSSSTGW-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.72
Rot. Bonds6

About 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one

5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 3237600) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID3237600
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H29N7O2/c1-19-22-18-29-33(21-8-4-3-5-9-21)25(35)24(22)20(2)32(19)13-6-10-23(34)30-14-16-31(17-15-30)26-27-11-7-12-28-26/h3-5,7-9,11-12,18H,6,10,13-17H2,1-2H3
InChIKeyCQBDPSHRSSSTGW-UHFFFAOYSA-N
XLogP2.72
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one (CID 3237600) is 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one is Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is CQBDPSHRSSSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-19-22-18-29-33(21-8-4-3-5-9-21)25(35)24(22)20(2)32(19)13-6-10-23(34)30-14-16-31(17-15-30)26-27-11-7-12-28-26/h3-5,7-9,11-12,18H,6,10,13-17H2,1-2H3.
What are the key properties of 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 471.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-phenylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 3237600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).