tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate

C33H40N8O4 — CID 11422135

IUPACtert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cn1cnc2c(N3CCC(c4ccc5c(n4)NCCC5)CC3)ncnc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H40N8O4/c1-33(2,3)45-31(42)26(39-32(43)44-19-22-8-5-4-6-9-22)18-41-21-37-27-29(35-20-36-30(27)41)40-16-13-23(14-17-40)25-12-11-24-10-7-15-34-28(24)38-25/h4-6,8-9,11-12,20-21,23,26H,7,10,13-19H2,1-3H3,(H,34,38)(H,39,43)/t26-/m0/s1
InChIKeyJILSHVKBFWGMFK-SANMLTNESA-N
MW612.74 g/mol
LogP4.60
Rot. Bonds8

About tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate (PubChem CID 11422135) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate
PubChem CID11422135
Molecular FormulaC33H40N8O4
Molecular Weight612.74 g/mol
Exact Mass612.32
IUPAC Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cn1cnc2c(N3CCC(c4ccc5c(n4)NCCC5)CC3)ncnc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H40N8O4/c1-33(2,3)45-31(42)26(39-32(43)44-19-22-8-5-4-6-9-22)18-41-21-37-27-29(35-20-36-30(27)41)40-16-13-23(14-17-40)25-12-11-24-10-7-15-34-28(24)38-25/h4-6,8-9,11-12,20-21,23,26H,7,10,13-19H2,1-3H3,(H,34,38)(H,39,43)/t26-/m0/s1
InChIKeyJILSHVKBFWGMFK-SANMLTNESA-N
XLogP4.60
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate with MolForge

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Related Compounds

benzyl N-[9-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]purin-6-yl]carbamate
CID 44144267
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46227880
benzyl (4S)-4-[[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57737460
(1,1-dimethylethyl) 3-[[5-fluoro-6-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-7-yl)-1-piperidinyl]-4-pyrimidinyl]amino]-N-[(phenylmethoxy)carbonyl]alaninate
CID 57832846
(1,1-dimethylethyl) 3-[[5-fluoro-6-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-7-yl)-1-piperidinyl]-4-pyrimidinyl]amino]-N-[(phenylmethoxy)carbonyl]alaninate
CID 57832846
3-[[5-Fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67326856
tert-butyl[(1R)-3-(benzyloxy)-1-{[trans-4-({6-[2-(difluoromethyl)-1H-benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl}amino)cyclohexyl]carbamoyl}propyl]carbamate
CID 68041122
Tert-butyl 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 68453179
Tert-butyl 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 68453179
benzyl N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 69054474
benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 69076968
benzyl N-[2-[(2R,6S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 69078772

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate (CID 11422135) is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate is CC(C)(C)OC(=O)[C@H](Cn1cnc2c(N3CCC(c4ccc5c(n4)NCCC5)CC3)ncnc21)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?
The InChIKey is JILSHVKBFWGMFK-SANMLTNESA-N. The full InChI is InChI=1S/C33H40N8O4/c1-33(2,3)45-31(42)26(39-32(43)44-19-22-8-5-4-6-9-22)18-41-21-37-27-29(35-20-36-30(27)41)40-16-13-23(14-17-40)25-12-11-24-10-7-15-34-28(24)38-25/h4-6,8-9,11-12,20-21,23,26H,7,10,13-19H2,1-3H3,(H,34,38)(H,39,43)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate has a molecular weight of 612.74 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate is sourced from PubChem (CID 11422135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).