7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride — IUPAC name, SMILES, InChIKey & properties

Name: 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride

7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride (PubChem CID 159017152) has the molecular formula C92H108ClF6N25O13 and a molecular weight of 1921.48 g/mol. Its IUPAC name is 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride.

Molecular Properties

Compound Name	7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
PubChem CID	159017152
Molecular Formula	C92H108ClF6N25O13
Molecular Weight	1921.48 g/mol
Exact Mass	1919.82
IUPAC Name	7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
SMILES	CC#CCn1c(N2CCCCC2)nc2nc(OC)n(CCOC)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3nc[nH]c(=O)c3n2Cc2ccccc2)CC1.CCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.Cl.Cn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1[nH]cnc2ncn(Cc3ccccc3)c12
InChI	InChI=1S/C21H26N6O3.C19H23N5O.C18H25N5O3.C18H21N5O.C12H10N4O.2C2HF3O2.ClH/c1-21(2,3)30-20(29)26-11-9-25(10-12-26)19-24-17-16(18(28)23-14-22-17)27(19)13-15-7-5-4-6-8-15;1-2-22-14-20-17-16(18(22)25)24(13-15-9-5-3-6-10-15)19(21-17)23-11-7-4-8-12-23;1-4-5-11-22-14-15(19-17(22)21-9-7-6-8-10-21)20-18(26-3)23(16(14)24)12-13-25-2;1-21-13-19-16-15(17(21)24)23(12-14-8-4-2-5-9-14)18(20-16)22-10-6-3-7-11-22;17-12-10-11(13-7-14-12)15-8-16(10)6-9-4-2-1-3-5-9;23-2(4,5)1(6)7;/h4-8,14H,9-13H2,1-3H3,(H,22,23,28);3,5-6,9-10,14H,2,4,7-8,11-13H2,1H3;6-13H2,1-3H3;2,4-5,8-9,13H,3,6-7,10-12H2,1H3;1-5,7-8H,6H2,(H,13,14,17);2(H,6,7);1H
InChIKey	NSPVKYCANJOPLU-UHFFFAOYSA-N
XLogP	11.16
TPSA	420.83 Å²
H-Bond Donors	4
H-Bond Acceptors	33
Rotatable Bonds	18
Heavy Atoms	137
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.48
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

The IUPAC name of 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride (CID 159017152) is 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride.

What is the SMILES notation for 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

The canonical SMILES for 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride is CC#CCn1c(N2CCCCC2)nc2nc(OC)n(CCOC)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3nc[nH]c(=O)c3n2Cc2ccccc2)CC1.CCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.Cl.Cn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1[nH]cnc2ncn(Cc3ccccc3)c12.

What is the InChIKey of 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

The InChIKey is NSPVKYCANJOPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.C19H23N5O.C18H25N5O3.C18H21N5O.C12H10N4O.2C2HF3O2.ClH/c1-21(2,3)30-20(29)26-11-9-25(10-12-26)19-24-17-16(18(28)23-14-22-17)27(19)13-15-7-5-4-6-8-15;1-2-22-14-20-17-16(18(22)25)24(13-15-9-5-3-6-10-15)19(21-17)23-11-7-4-8-12-23;1-4-5-11-22-14-15(19-17(22)21-9-7-6-8-10-21)20-18(26-3)23(16(14)24)12-13-25-2;1-21-13-19-16-15(17(21)24)23(12-14-8-4-2-5-9-14)18(20-16)22-10-6-3-7-11-22;17-12-10-11(13-7-14-12)15-8-16(10)6-9-4-2-1-3-5-9;2*3-2(4,5)1(6)7;/h4-8,14H,9-13H2,1-3H3,(H,22,23,28);3,5-6,9-10,14H,2,4,7-8,11-13H2,1H3;6-13H2,1-3H3;2,4-5,8-9,13H,3,6-7,10-12H2,1H3;1-5,7-8H,6H2,(H,13,14,17);2*(H,6,7);1H.

What are the key properties of 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

Where does this data come from?

All data for 7-benzyl-1-ethyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid);hydrochloride is sourced from PubChem (CID 159017152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).