6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C81H103N25O12 — CID 157311606

IUPAC6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCN(C)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC4CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Cn4cccc4)c3)c2n1
InChIInChI=1S/C21H29N7O3.C20H26N6O3.C20H22N6O3.C20H26N6O3/c1-26-6-8-27(9-7-26)13-15-4-3-5-16(12-15)14-28-19-17(23-21(28)29)18(22)24-20(25-19)31-11-10-30-2;2*1-28-9-10-29-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-6-4-5-14(11-15)12-25-7-2-3-8-25;1-28-7-8-29-19-24-17(21)16-18(25-19)26(20(27)23-16)12-15-4-2-3-14(9-15)11-22-10-13-5-6-13/h3-5,12H,6-11,13-14H2,1-2H3,(H,23,29)(H2,22,24,25);4-6,11H,2-3,7-10,12-13H2,1H3,(H,22,27)(H2,21,23,24);2-8,11H,9-10,12-13H2,1H3,(H,22,27)(H2,21,23,24);2-4,9,13,22H,5-8,10-12H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyBDCJXPRQDRYVLX-UHFFFAOYSA-N
MW1618.88 g/mol
LogP4.79
Rot. Bonds34

About 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 157311606) has the molecular formula C81H103N25O12 and a molecular weight of 1618.88 g/mol. Its IUPAC name is 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID157311606
Molecular FormulaC81H103N25O12
Molecular Weight1618.88 g/mol
Exact Mass1617.82
IUPAC Name6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCN(C)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC4CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Cn4cccc4)c3)c2n1
InChIInChI=1S/C21H29N7O3.C20H26N6O3.C20H22N6O3.C20H26N6O3/c1-26-6-8-27(9-7-26)13-15-4-3-5-16(12-15)14-28-19-17(23-21(28)29)18(22)24-20(25-19)31-11-10-30-2;2*1-28-9-10-29-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-6-4-5-14(11-15)12-25-7-2-3-8-25;1-28-7-8-29-19-24-17(21)16-18(25-19)26(20(27)23-16)12-15-4-2-3-14(9-15)11-22-10-13-5-6-13/h3-5,12H,6-11,13-14H2,1-2H3,(H,23,29)(H2,22,24,25);4-6,11H,2-3,7-10,12-13H2,1H3,(H,22,27)(H2,21,23,24);2-8,11H,9-10,12-13H2,1H3,(H,22,27)(H2,21,23,24);2-4,9,13,22H,5-8,10-12H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyBDCJXPRQDRYVLX-UHFFFAOYSA-N
XLogP4.79
TPSA458.88 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.88
LogP ≤ 54.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 157311606) is 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCN(C)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC4CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Cn4cccc4)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is BDCJXPRQDRYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3.C20H26N6O3.C20H22N6O3.C20H26N6O3/c1-26-6-8-27(9-7-26)13-15-4-3-5-16(12-15)14-28-19-17(23-21(28)29)18(22)24-20(25-19)31-11-10-30-2;2*1-28-9-10-29-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-6-4-5-14(11-15)12-25-7-2-3-8-25;1-28-7-8-29-19-24-17(21)16-18(25-19)26(20(27)23-16)12-15-4-2-3-14(9-15)11-22-10-13-5-6-13/h3-5,12H,6-11,13-14H2,1-2H3,(H,23,29)(H2,22,24,25);4-6,11H,2-3,7-10,12-13H2,1H3,(H,22,27)(H2,21,23,24);2-8,11H,9-10,12-13H2,1H3,(H,22,27)(H2,21,23,24);2-4,9,13,22H,5-8,10-12H2,1H3,(H,23,27)(H2,21,24,25).
What are the key properties of 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 1618.88 g/mol, XLogP of 4.79, 34 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 157311606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).