tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate

C31H35N7O3 — CID 142028865

IUPACtert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C31H35N7O3/c1-22(23-11-7-5-8-12-23)33-29-32-16-15-26(35-29)38-21-25(34-27(38)24-13-9-6-10-14-24)28(39)36-17-19-37(20-18-36)30(40)41-31(2,3)4/h5-16,21-22H,17-20H2,1-4H3,(H,32,33,35)/t22-/m0/s1
InChIKeyHCNKAEGNAKSHTB-QFIPXVFZSA-N
MW553.67 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 142028865) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID142028865
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Nametert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C31H35N7O3/c1-22(23-11-7-5-8-12-23)33-29-32-16-15-26(35-29)38-21-25(34-27(38)24-13-9-6-10-14-24)28(39)36-17-19-37(20-18-36)30(40)41-31(2,3)4/h5-16,21-22H,17-20H2,1-4H3,(H,32,33,35)/t22-/m0/s1
InChIKeyHCNKAEGNAKSHTB-QFIPXVFZSA-N
XLogP5.20
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate
CID 59070927
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 21354519
4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160703637
1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone
CID 59070935
tert-butyl 4-(8-phenylimidazo[1,2-a]pyrazine-2-carbonyl)piperazine-1-carboxylate
CID 53188849
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 139526521
2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 59070938
N-(1-phenylethyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884450
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-1-methylpiperidin-4-ol
CID 20594042
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109304723
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate (CID 142028865) is tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate is C[C@H](Nc1nccc(-n2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is HCNKAEGNAKSHTB-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-22(23-11-7-5-8-12-23)33-29-32-16-15-26(35-29)38-21-25(34-27(38)24-13-9-6-10-14-24)28(39)36-17-19-37(20-18-36)30(40)41-31(2,3)4/h5-16,21-22H,17-20H2,1-4H3,(H,32,33,35)/t22-/m0/s1.
What are the key properties of tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 142028865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).