3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide

C29H34N6O5 — CID 59564332

IUPAC3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC
InChIInChI=1S/C29H34N6O5/c1-38-25-8-7-21(17-26(25)39-2)28(37)30-20-27(36)34-11-9-33(10-12-34)24-6-4-3-5-23(24)22-18-31-29(32-19-22)35-13-15-40-16-14-35/h3-8,17-19H,9-16,20H2,1-2H3,(H,30,37)
InChIKeyUBLMGKIEKRFZSR-UHFFFAOYSA-N
MW546.63 g/mol
LogP2.08
Rot. Bonds8

About 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide

3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 59564332) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID59564332
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC
InChIInChI=1S/C29H34N6O5/c1-38-25-8-7-21(17-26(25)39-2)28(37)30-20-27(36)34-11-9-33(10-12-34)24-6-4-3-5-23(24)22-18-31-29(32-19-22)35-13-15-40-16-14-35/h3-8,17-19H,9-16,20H2,1-2H3,(H,30,37)
InChIKeyUBLMGKIEKRFZSR-UHFFFAOYSA-N
XLogP2.08
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 59564332) is 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide is COc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is UBLMGKIEKRFZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-38-25-8-7-21(17-26(25)39-2)28(37)30-20-27(36)34-11-9-33(10-12-34)24-6-4-3-5-23(24)22-18-31-29(32-19-22)35-13-15-40-16-14-35/h3-8,17-19H,9-16,20H2,1-2H3,(H,30,37).
What are the key properties of 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 546.63 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59564332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).