N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide

C29H29N5O2S — CID 66973870

IUPACN-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide
SMILESCN1CCN(c2ncc(Sc3cccc(NC(=O)c4ccccc4)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C29H29N5O2S/c1-33-15-17-34(18-16-33)29-30-20-26(28(32-29)36-21-22-9-4-2-5-10-22)37-25-14-8-13-24(19-25)31-27(35)23-11-6-3-7-12-23/h2-14,19-20H,15-18,21H2,1H3,(H,31,35)
InChIKeyDNCACTLFFFYPLO-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.21
Rot. Bonds8

About N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide

N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide (PubChem CID 66973870) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide
PubChem CID66973870
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide
SMILESCN1CCN(c2ncc(Sc3cccc(NC(=O)c4ccccc4)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C29H29N5O2S/c1-33-15-17-34(18-16-33)29-30-20-26(28(32-29)36-21-22-9-4-2-5-10-22)37-25-14-8-13-24(19-25)31-27(35)23-11-6-3-7-12-23/h2-14,19-20H,15-18,21H2,1H3,(H,31,35)
InChIKeyDNCACTLFFFYPLO-UHFFFAOYSA-N
XLogP5.21
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide?
The IUPAC name of N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide (CID 66973870) is N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide?
The canonical SMILES for N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide is CN1CCN(c2ncc(Sc3cccc(NC(=O)c4ccccc4)c3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide?
The InChIKey is DNCACTLFFFYPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-33-15-17-34(18-16-33)29-30-20-26(28(32-29)36-21-22-9-4-2-5-10-22)37-25-14-8-13-24(19-25)31-27(35)23-11-6-3-7-12-23/h2-14,19-20H,15-18,21H2,1H3,(H,31,35).
What are the key properties of N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide?
N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide has a molecular weight of 511.65 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 66973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).