4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide

C35H38N6O5 — CID 166627793

IUPAC4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C35H38N6O5/c1-45-28-12-8-26(9-13-28)30-22-31(39-35(37-30)27-10-14-29(46-2)15-11-27)38-32(42)16-17-34(44)41-20-18-40(19-21-41)24-33(43)36-23-25-6-4-3-5-7-25/h3-15,22H,16-21,23-24H2,1-2H3,(H,36,43)(H,37,38,39,42)
InChIKeyFWZWLDWSFYCQLH-UHFFFAOYSA-N
MW622.73 g/mol
LogP4.01
Rot. Bonds12

About 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide

4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide (PubChem CID 166627793) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide
PubChem CID166627793
Molecular FormulaC35H38N6O5
Molecular Weight622.73 g/mol
Exact Mass622.29
IUPAC Name4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C35H38N6O5/c1-45-28-12-8-26(9-13-28)30-22-31(39-35(37-30)27-10-14-29(46-2)15-11-27)38-32(42)16-17-34(44)41-20-18-40(19-21-41)24-33(43)36-23-25-6-4-3-5-7-25/h3-15,22H,16-21,23-24H2,1-2H3,(H,36,43)(H,37,38,39,42)
InChIKeyFWZWLDWSFYCQLH-UHFFFAOYSA-N
XLogP4.01
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide (CID 166627793) is 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide is COc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide?
The InChIKey is FWZWLDWSFYCQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-45-28-12-8-26(9-13-28)30-22-31(39-35(37-30)27-10-14-29(46-2)15-11-27)38-32(42)16-17-34(44)41-20-18-40(19-21-41)24-33(43)36-23-25-6-4-3-5-7-25/h3-15,22H,16-21,23-24H2,1-2H3,(H,36,43)(H,37,38,39,42).
What are the key properties of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide?
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide has a molecular weight of 622.73 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 166627793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).