(2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C53H60Br2F6N14O10S2 — CID 161382488

IUPAC(2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESC[C@H](N)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H34BrN7O5S.C22H26BrN7O3S.C4F6O2/c1-15(32-26(37)40-27(2,3)4)24(36)34-8-5-16(6-9-34)7-10-35-23-21(22(29)30-13-31-23)33-25(35)41-20-12-19-18(11-17(20)28)38-14-39-19;1-12(24)21(31)29-5-2-13(3-6-29)4-7-30-20-18(19(25)26-10-27-20)28-22(30)34-17-9-16-15(8-14(17)23)32-11-33-16;5-3(6,7)1(11)2(12)4(8,9)10/h11-13,15-16H,5-10,14H2,1-4H3,(H,32,37)(H2,29,30,31);8-10,12-13H,2-7,11,24H2,1H3,(H2,25,26,27);/t15-;12-;/m00./s1
InChIKeyVRXAQORWUHHKOS-MNHBYHHDSA-N
MW1391.08 g/mol
LogP8.87
Rot. Bonds14

About (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 161382488) has the molecular formula C53H60Br2F6N14O10S2 and a molecular weight of 1391.08 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID161382488
Molecular FormulaC53H60Br2F6N14O10S2
Molecular Weight1391.08 g/mol
Exact Mass1388.23
IUPAC Name(2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESC[C@H](N)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H34BrN7O5S.C22H26BrN7O3S.C4F6O2/c1-15(32-26(37)40-27(2,3)4)24(36)34-8-5-16(6-9-34)7-10-35-23-21(22(29)30-13-31-23)33-25(35)41-20-12-19-18(11-17(20)28)38-14-39-19;1-12(24)21(31)29-5-2-13(3-6-29)4-7-30-20-18(19(25)26-10-27-20)28-22(30)34-17-9-16-15(8-14(17)23)32-11-33-16;5-3(6,7)1(11)2(12)4(8,9)10/h11-13,15-16H,5-10,14H2,1-4H3,(H,32,37)(H2,29,30,31);8-10,12-13H,2-7,11,24H2,1H3,(H2,25,26,27);/t15-;12-;/m00./s1
InChIKeyVRXAQORWUHHKOS-MNHBYHHDSA-N
XLogP8.87
TPSA315.27 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.08
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 161382488) is (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is C[C@H](N)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is VRXAQORWUHHKOS-MNHBYHHDSA-N. The full InChI is InChI=1S/C27H34BrN7O5S.C22H26BrN7O3S.C4F6O2/c1-15(32-26(37)40-27(2,3)4)24(36)34-8-5-16(6-9-34)7-10-35-23-21(22(29)30-13-31-23)33-25(35)41-20-12-19-18(11-17(20)28)38-14-39-19;1-12(24)21(31)29-5-2-13(3-6-29)4-7-30-20-18(19(25)26-10-27-20)28-22(30)34-17-9-16-15(8-14(17)23)32-11-33-16;5-3(6,7)1(11)2(12)4(8,9)10/h11-13,15-16H,5-10,14H2,1-4H3,(H,32,37)(H2,29,30,31);8-10,12-13H,2-7,11,24H2,1H3,(H2,25,26,27);/t15-;12-;/m00./s1.
What are the key properties of (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1391.08 g/mol, XLogP of 8.87, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 161382488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).