tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

C28H34N6O3 — CID 121405209

IUPACtert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C28H34N6O3/c1-28(2,3)37-27(36)33-23-11-10-20(19-8-6-5-7-9-19)16-24(23)32-25(35)21-17-29-26(30-18-21)31-22-12-14-34(4)15-13-22/h5-11,16-18,22H,12-15H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31)
InChIKeyXFGLISAAUUOEPK-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 121405209) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
PubChem CID121405209
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Nametert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C28H34N6O3/c1-28(2,3)37-27(36)33-23-11-10-20(19-8-6-5-7-9-19)16-24(23)32-25(35)21-17-29-26(30-18-21)31-22-12-14-34(4)15-13-22/h5-11,16-18,22H,12-15H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31)
InChIKeyXFGLISAAUUOEPK-UHFFFAOYSA-N
XLogP5.25
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 121405209) is tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is XFGLISAAUUOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-28(2,3)37-27(36)33-23-11-10-20(19-8-6-5-7-9-19)16-24(23)32-25(35)21-17-29-26(30-18-21)31-22-12-14-34(4)15-13-22/h5-11,16-18,22H,12-15H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31).
What are the key properties of tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 121405209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).