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

C32H36N6O3S — CID 134200179

IUPACtert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCN1CCC(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1
InChIInChI=1S/C32H36N6O3S/c1-31(2,3)41-30(40)36-25-13-12-22(27-11-8-18-42-27)19-26(25)35-28(39)23-20-33-29(34-21-23)37-32(14-16-38(4)17-15-32)24-9-6-5-7-10-24/h5-13,18-21H,14-17H2,1-4H3,(H,35,39)(H,36,40)(H,33,34,37)
InChIKeyGYNYJNHBTGCCSF-UHFFFAOYSA-N
MW584.75 g/mol
LogP6.84
Rot. Bonds7

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

tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 134200179) has the molecular formula C32H36N6O3S and a molecular weight of 584.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID134200179
Molecular FormulaC32H36N6O3S
Molecular Weight584.75 g/mol
Exact Mass584.26
IUPAC Nametert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCN1CCC(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1
InChIInChI=1S/C32H36N6O3S/c1-31(2,3)41-30(40)36-25-13-12-22(27-11-8-18-42-27)19-26(25)35-28(39)23-20-33-29(34-21-23)37-32(14-16-38(4)17-15-32)24-9-6-5-7-10-24/h5-13,18-21H,14-17H2,1-4H3,(H,35,39)(H,36,40)(H,33,34,37)
InChIKeyGYNYJNHBTGCCSF-UHFFFAOYSA-N
XLogP6.84
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 134200179) is tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is GYNYJNHBTGCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3S/c1-31(2,3)41-30(40)36-25-13-12-22(27-11-8-18-42-27)19-26(25)35-28(39)23-20-33-29(34-21-23)37-32(14-16-38(4)17-15-32)24-9-6-5-7-10-24/h5-13,18-21H,14-17H2,1-4H3,(H,35,39)(H,36,40)(H,33,34,37).
What are the key properties of tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 584.75 g/mol, XLogP of 6.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 134200179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).