2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C24H25N7O4 — CID 59569298

IUPAC2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C24H25N7O4/c1-34-20-11-15-14-31(23(33)16(15)12-21(20)35-2)24-27-6-3-17(29-24)22(32)28-18-13-26-5-4-19(18)30-9-7-25-8-10-30/h3-6,11-13,25H,7-10,14H2,1-2H3,(H,28,32)
InChIKeyUFLFBFPRUNYFLC-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.71
Rot. Bonds6

About 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569298) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569298
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C24H25N7O4/c1-34-20-11-15-14-31(23(33)16(15)12-21(20)35-2)24-27-6-3-17(29-24)22(32)28-18-13-26-5-4-19(18)30-9-7-25-8-10-30/h3-6,11-13,25H,7-10,14H2,1-2H3,(H,28,32)
InChIKeyUFLFBFPRUNYFLC-UHFFFAOYSA-N
XLogP1.71
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569298) is 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is COc1cc2c(cc1OC)C(=O)N(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.
What is the InChIKey of 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is UFLFBFPRUNYFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-34-20-11-15-14-31(23(33)16(15)12-21(20)35-2)24-27-6-3-17(29-24)22(32)28-18-13-26-5-4-19(18)30-9-7-25-8-10-30/h3-6,11-13,25H,7-10,14H2,1-2H3,(H,28,32).
What are the key properties of 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).