4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide

C80H95N17O6S3 — CID 161448275

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(=O)NCN4CCCC4)cc3)c(OCc3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(C(=O)NCN4CCCCC4)cc3)c(OCc3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C29H36N6O2S.C28H34N6O2S.C23H25N5O2S/c1-33-16-18-35(19-17-33)29-30-20-26(28(32-29)37-21-23-8-4-2-5-9-23)38-25-12-10-24(11-13-25)27(36)31-22-34-14-6-3-7-15-34;1-32-15-17-34(18-16-32)28-29-19-25(27(31-28)36-20-22-7-3-2-4-8-22)37-24-11-9-23(10-12-24)26(35)30-21-33-13-5-6-14-33;1-27-11-13-28(14-12-27)23-25-15-20(31-19-9-7-18(8-10-19)21(24)29)22(26-23)30-16-17-5-3-2-4-6-17/h2,4-5,8-13,20H,3,6-7,14-19,21-22H2,1H3,(H,31,36);2-4,7-12,19H,5-6,13-18,20-21H2,1H3,(H,30,35);2-10,15H,11-14,16H2,1H3,(H2,24,29)
InChIKeyWAELKQPSBRJFMI-UHFFFAOYSA-N
MW1486.95 g/mol
LogP10.93
Rot. Bonds25

About 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide

4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 161448275) has the molecular formula C80H95N17O6S3 and a molecular weight of 1486.95 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID161448275
Molecular FormulaC80H95N17O6S3
Molecular Weight1486.95 g/mol
Exact Mass1485.68
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(=O)NCN4CCCC4)cc3)c(OCc3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(C(=O)NCN4CCCCC4)cc3)c(OCc3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C29H36N6O2S.C28H34N6O2S.C23H25N5O2S/c1-33-16-18-35(19-17-33)29-30-20-26(28(32-29)37-21-23-8-4-2-5-9-23)38-25-12-10-24(11-13-25)27(36)31-22-34-14-6-3-7-15-34;1-32-15-17-34(18-16-32)28-29-19-25(27(31-28)36-20-22-7-3-2-4-8-22)37-24-11-9-23(10-12-24)26(35)30-21-33-13-5-6-14-33;1-27-11-13-28(14-12-27)23-25-15-20(31-19-9-7-18(8-10-19)21(24)29)22(26-23)30-16-17-5-3-2-4-6-17/h2,4-5,8-13,20H,3,6-7,14-19,21-22H2,1H3,(H,31,36);2-4,7-12,19H,5-6,13-18,20-21H2,1H3,(H,30,35);2-10,15H,11-14,16H2,1H3,(H2,24,29)
InChIKeyWAELKQPSBRJFMI-UHFFFAOYSA-N
XLogP10.93
TPSA232.24 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.95
LogP ≤ 510.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide 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 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide (CID 161448275) is 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide is CN1CCN(c2ncc(Sc3ccc(C(=O)NCN4CCCC4)cc3)c(OCc3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(C(=O)NCN4CCCCC4)cc3)c(OCc3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is WAELKQPSBRJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S.C28H34N6O2S.C23H25N5O2S/c1-33-16-18-35(19-17-33)29-30-20-26(28(32-29)37-21-23-8-4-2-5-9-23)38-25-12-10-24(11-13-25)27(36)31-22-34-14-6-3-7-15-34;1-32-15-17-34(18-16-32)28-29-19-25(27(31-28)36-20-22-7-3-2-4-8-22)37-24-11-9-23(10-12-24)26(35)30-21-33-13-5-6-14-33;1-27-11-13-28(14-12-27)23-25-15-20(31-19-9-7-18(8-10-19)21(24)29)22(26-23)30-16-17-5-3-2-4-6-17/h2,4-5,8-13,20H,3,6-7,14-19,21-22H2,1H3,(H,31,36);2-4,7-12,19H,5-6,13-18,20-21H2,1H3,(H,30,35);2-10,15H,11-14,16H2,1H3,(H2,24,29).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide?
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 1486.95 g/mol, XLogP of 10.93, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 161448275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).