N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

C26H29N5O2S — CID 122526772

IUPACN-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3cccc(C(=O)NC4CC4)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C26H29N5O2S/c1-30-12-14-31(15-13-30)26-27-17-23(25(29-26)33-18-19-6-3-2-4-7-19)34-22-9-5-8-20(16-22)24(32)28-21-10-11-21/h2-9,16-17,21H,10-15,18H2,1H3,(H,28,32)
InChIKeySDLUAYYFCUULGR-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.85
Rot. Bonds8

About N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (PubChem CID 122526772) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
PubChem CID122526772
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3cccc(C(=O)NC4CC4)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C26H29N5O2S/c1-30-12-14-31(15-13-30)26-27-17-23(25(29-26)33-18-19-6-3-2-4-7-19)34-22-9-5-8-20(16-22)24(32)28-21-10-11-21/h2-9,16-17,21H,10-15,18H2,1H3,(H,28,32)
InChIKeySDLUAYYFCUULGR-UHFFFAOYSA-N
XLogP3.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (CID 122526772) is N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3cccc(C(=O)NC4CC4)c3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is SDLUAYYFCUULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-30-12-14-31(15-13-30)26-27-17-23(25(29-26)33-18-19-6-3-2-4-7-19)34-22-9-5-8-20(16-22)24(32)28-21-10-11-21/h2-9,16-17,21H,10-15,18H2,1H3,(H,28,32).
What are the key properties of N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 475.62 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 122526772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).