tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate

C33H37N5O3S — CID 121405115

IUPACtert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
SMILESCN1CCC(Nc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1
InChIInChI=1S/C33H37N5O3S/c1-32(2,3)41-31(40)36-27-13-12-23(29-11-8-18-42-29)19-24(27)20-28(39)25-21-34-30(35-22-25)37-33(14-16-38(4)17-15-33)26-9-6-5-7-10-26/h5-13,18-19,21-22H,14-17,20H2,1-4H3,(H,36,40)(H,34,35,37)
InChIKeyKIFRHYWCFVISAW-UHFFFAOYSA-N
MW583.76 g/mol
LogP7.01
Rot. Bonds8

About tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 121405115) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
PubChem CID121405115
Molecular FormulaC33H37N5O3S
Molecular Weight583.76 g/mol
Exact Mass583.26
IUPAC Nametert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
SMILESCN1CCC(Nc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1
InChIInChI=1S/C33H37N5O3S/c1-32(2,3)41-31(40)36-27-13-12-23(29-11-8-18-42-29)19-24(27)20-28(39)25-21-34-30(35-22-25)37-33(14-16-38(4)17-15-33)26-9-6-5-7-10-26/h5-13,18-19,21-22H,14-17,20H2,1-4H3,(H,36,40)(H,34,35,37)
InChIKeyKIFRHYWCFVISAW-UHFFFAOYSA-N
XLogP7.01
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate (CID 121405115) is tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate is CN1CCC(Nc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is KIFRHYWCFVISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-32(2,3)41-31(40)36-27-13-12-23(29-11-8-18-42-29)19-24(27)20-28(39)25-21-34-30(35-22-25)37-33(14-16-38(4)17-15-33)26-9-6-5-7-10-26/h5-13,18-19,21-22H,14-17,20H2,1-4H3,(H,36,40)(H,34,35,37).
What are the key properties of tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 583.76 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 121405115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).