6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one

C27H31N15O3 — CID 161424740

IUPAC6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC4CC4)cn3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3cnc(CO)cn3)c2n1
InChIInChI=1S/C15H18N8O.C12H13N7O2/c1-8-20-13(16)12-14(21-8)23(15(24)22-12)7-11-6-18-10(5-19-11)4-17-9-2-3-9;1-6-16-10(13)9-11(17-6)19(12(21)18-9)4-7-2-15-8(5-20)3-14-7/h5-6,9,17H,2-4,7H2,1H3,(H,22,24)(H2,16,20,21);2-3,20H,4-5H2,1H3,(H,18,21)(H2,13,16,17)
InChIKeyVXFBPLUOYLYLJF-UHFFFAOYSA-N
MW613.65 g/mol
LogP-0.56
Rot. Bonds8

About 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one

6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one (PubChem CID 161424740) has the molecular formula C27H31N15O3 and a molecular weight of 613.65 g/mol. Its IUPAC name is 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one
PubChem CID161424740
Molecular FormulaC27H31N15O3
Molecular Weight613.65 g/mol
Exact Mass613.27
IUPAC Name6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC4CC4)cn3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3cnc(CO)cn3)c2n1
InChIInChI=1S/C15H18N8O.C12H13N7O2/c1-8-20-13(16)12-14(21-8)23(15(24)22-12)7-11-6-18-10(5-19-11)4-17-9-2-3-9;1-6-16-10(13)9-11(17-6)19(12(21)18-9)4-7-2-15-8(5-20)3-14-7/h5-6,9,17H,2-4,7H2,1H3,(H,22,24)(H2,16,20,21);2-3,20H,4-5H2,1H3,(H,18,21)(H2,13,16,17)
InChIKeyVXFBPLUOYLYLJF-UHFFFAOYSA-N
XLogP-0.56
TPSA263.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one with MolForge

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Related Compounds

6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
6-amino-2-methyl-9-[[4-[[6-[(piperidin-4-ylamino)methyl]-2-pyridinyl]oxy]phenyl]methyl]-7H-purin-8-one
CID 159807240
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596134
6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one
CID 90924967
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one
CID 159739590
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159913053
6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 158101687
2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58552079
6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one
CID 147379924

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one (CID 161424740) is 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC4CC4)cn3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3cnc(CO)cn3)c2n1.
What is the InChIKey of 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one?
The InChIKey is VXFBPLUOYLYLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O.C12H13N7O2/c1-8-20-13(16)12-14(21-8)23(15(24)22-12)7-11-6-18-10(5-19-11)4-17-9-2-3-9;1-6-16-10(13)9-11(17-6)19(12(21)18-9)4-7-2-15-8(5-20)3-14-7/h5-6,9,17H,2-4,7H2,1H3,(H,22,24)(H2,16,20,21);2-3,20H,4-5H2,1H3,(H,18,21)(H2,13,16,17).
What are the key properties of 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one?
6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one has a molecular weight of 613.65 g/mol, XLogP of -0.56, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one is sourced from PubChem (CID 161424740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).