tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H42N6O5 — CID 121405217

IUPACtert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H42N6O5/c1-31(2,3)43-29(41)37-25-14-13-23(22-11-9-8-10-12-22)19-26(25)36-27(40)24-20-34-28(35-21-24)38-33(7)15-17-39(18-16-33)30(42)44-32(4,5)6/h8-14,19-21H,15-18H2,1-7H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyMHFDFQUBGODNHQ-UHFFFAOYSA-N
MW602.74 g/mol
LogP6.94
Rot. Bonds6

About tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 121405217) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID121405217
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC Nametert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H42N6O5/c1-31(2,3)43-29(41)37-25-14-13-23(22-11-9-8-10-12-22)19-26(25)36-27(40)24-20-34-28(35-21-24)38-33(7)15-17-39(18-16-33)30(42)44-32(4,5)6/h8-14,19-21H,15-18H2,1-7H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyMHFDFQUBGODNHQ-UHFFFAOYSA-N
XLogP6.94
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
CID 121346319
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate
CID 143213462
ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid
CID 66757343
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
CID 159012840
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 121405098
tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
pyridin-2-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 59627339
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 121405217) is tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC1(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is MHFDFQUBGODNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-31(2,3)43-29(41)37-25-14-13-23(22-11-9-8-10-12-22)19-26(25)36-27(40)24-20-34-28(35-21-24)38-33(7)15-17-39(18-16-33)30(42)44-32(4,5)6/h8-14,19-21H,15-18H2,1-7H3,(H,36,40)(H,37,41)(H,34,35,38).
What are the key properties of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 602.74 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121405217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).