benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C32H41N7O4 — CID 122624142

IUPACbenzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C32H41N7O4/c1-24-10-12-26(13-11-24)33-27-22-28(35-29(34-27)37-16-20-39(21-17-37)31(41)43-32(2,3)4)36-14-18-38(19-15-36)30(40)42-23-25-8-6-5-7-9-25/h5-13,22H,14-21,23H2,1-4H3,(H,33,34,35)
InChIKeyNKVJGSDBIUBKRW-UHFFFAOYSA-N
MW587.73 g/mol
LogP5.04
Rot. Bonds6

About benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 122624142) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID122624142
Molecular FormulaC32H41N7O4
Molecular Weight587.73 g/mol
Exact Mass587.32
IUPAC Namebenzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C32H41N7O4/c1-24-10-12-26(13-11-24)33-27-22-28(35-29(34-27)37-16-20-39(21-17-37)31(41)43-32(2,3)4)36-14-18-38(19-15-36)30(40)42-23-25-8-6-5-7-9-25/h5-13,22H,14-21,23H2,1-4H3,(H,33,34,35)
InChIKeyNKVJGSDBIUBKRW-UHFFFAOYSA-N
XLogP5.04
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 122624142) is benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccc(Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NKVJGSDBIUBKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-24-10-12-26(13-11-24)33-27-22-28(35-29(34-27)37-16-20-39(21-17-37)31(41)43-32(2,3)4)36-14-18-38(19-15-36)30(40)42-23-25-8-6-5-7-9-25/h5-13,22H,14-21,23H2,1-4H3,(H,33,34,35).
What are the key properties of benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(4-methylanilino)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).