tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate

C25H30FN5O3 — CID 125011194

IUPACtert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ccnc3nccn23)C1
InChIInChI=1S/C25H30FN5O3/c1-25(2,3)34-24(33)29-20(15-17-6-8-19(26)9-7-17)22(32)30-13-4-5-18(16-30)21-10-11-27-23-28-12-14-31(21)23/h6-12,14,18,20H,4-5,13,15-16H2,1-3H3,(H,29,33)/t18-,20-/m0/s1
InChIKeyVOKLPXNMLVJPII-ICSRJNTNSA-N
MW467.55 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 125011194) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID125011194
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Nametert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ccnc3nccn23)C1
InChIInChI=1S/C25H30FN5O3/c1-25(2,3)34-24(33)29-20(15-17-6-8-19(26)9-7-17)22(32)30-13-4-5-18(16-30)21-10-11-27-23-28-12-14-31(21)23/h6-12,14,18,20H,4-5,13,15-16H2,1-3H3,(H,29,33)/t18-,20-/m0/s1
InChIKeyVOKLPXNMLVJPII-ICSRJNTNSA-N
XLogP3.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 125011194) is tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ccnc3nccn23)C1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is VOKLPXNMLVJPII-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-25(2,3)34-24(33)29-20(15-17-6-8-19(26)9-7-17)22(32)30-13-4-5-18(16-30)21-10-11-27-23-28-12-14-31(21)23/h6-12,14,18,20H,4-5,13,15-16H2,1-3H3,(H,29,33)/t18-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 467.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 125011194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).