3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid

C30H36N6O5 — CID 162347095

IUPAC3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid
SMILESCc1cccc(C)c1-c1cc(Nc2nc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)ncc2C(N)=O)cc(C(=O)O)c1
InChIInChI=1S/C30H36N6O5/c1-17-8-6-9-18(2)24(17)19-12-20(27(38)39)14-22(13-19)33-26-23(25(31)37)15-32-28(35-26)36-11-7-10-21(16-36)34-29(40)41-30(3,4)5/h6,8-9,12-15,21H,7,10-11,16H2,1-5H3,(H2,31,37)(H,34,40)(H,38,39)(H,32,33,35)/t21-/m0/s1
InChIKeyOBRUZFSQXPBXGO-NRFANRHFSA-N
MW560.66 g/mol
LogP4.79
Rot. Bonds7

About 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid

3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid (PubChem CID 162347095) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid
PubChem CID162347095
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid
SMILESCc1cccc(C)c1-c1cc(Nc2nc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)ncc2C(N)=O)cc(C(=O)O)c1
InChIInChI=1S/C30H36N6O5/c1-17-8-6-9-18(2)24(17)19-12-20(27(38)39)14-22(13-19)33-26-23(25(31)37)15-32-28(35-26)36-11-7-10-21(16-36)34-29(40)41-30(3,4)5/h6,8-9,12-15,21H,7,10-11,16H2,1-5H3,(H2,31,37)(H,34,40)(H,38,39)(H,32,33,35)/t21-/m0/s1
InChIKeyOBRUZFSQXPBXGO-NRFANRHFSA-N
XLogP4.79
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682292
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 151669601
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682294
tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
CID 175082313
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
CID 150126446
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
CID 155682141
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
CID 172624053
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597

Frequently Asked Questions

What is the IUPAC name of 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid?
The IUPAC name of 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid (CID 162347095) is 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid.
What is the SMILES notation for 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid?
The canonical SMILES for 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid is Cc1cccc(C)c1-c1cc(Nc2nc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)ncc2C(N)=O)cc(C(=O)O)c1.
What is the InChIKey of 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid?
The InChIKey is OBRUZFSQXPBXGO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-17-8-6-9-18(2)24(17)19-12-20(27(38)39)14-22(13-19)33-26-23(25(31)37)15-32-28(35-26)36-11-7-10-21(16-36)34-29(40)41-30(3,4)5/h6,8-9,12-15,21H,7,10-11,16H2,1-5H3,(H2,31,37)(H,34,40)(H,38,39)(H,32,33,35)/t21-/m0/s1.
What are the key properties of 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid?
3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid has a molecular weight of 560.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid is sourced from PubChem (CID 162347095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).