2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one

C81H126N28O11 — CID 158288689

IUPAC2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one
SMILESCC(C)(C)N1C=C(CNC2C(O)C(O)C3CC32)C2C(=O)NC(N)=NC21.CC(C)(C)N1C=C(CNC2C=CC(O)C2O)C2C(=O)NC(N)=NC21.CC(C)(C)N1C=NC2C(=O)NC=NC21.CC1C(O)C2CC2C1NCC1=CN(C)C2N=C(N)NC(=O)C12.CN1C=NC2C(N=CN2C(C)(C)C)C1=O.Cc1nc2n(c1C)C(=O)C1N=CN(C(C)(C)C)C1N2C
InChIInChI=1S/C17H27N5O3.C16H25N5O3.C15H23N5O2.C14H21N5O.C10H16N4O.C9H14N4O/c1-17(2,3)22-6-7(10-14(22)20-16(18)21-15(10)25)5-19-11-8-4-9(8)12(23)13(11)24;1-16(2,3)21-7-8(6-18-9-4-5-10(22)12(9)23)11-13(21)19-15(17)20-14(11)24;1-6-11(8-3-9(8)12(6)21)17-4-7-5-20(2)13-10(7)14(22)19-15(16)18-13;1-8-9(2)19-12(20)10-11(17(6)13(19)16-8)18(7-15-10)14(3,4)5;1-10(2,3)14-6-11-7-8(14)12-5-13(4)9(7)15;1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h6,8-14,19,23-24H,4-5H2,1-3H3,(H3,18,20,21,25);4-5,7,9-13,18,22-23H,6H2,1-3H3,(H3,17,19,20,24);5-6,8-13,17,21H,3-4H2,1-2H3,(H3,16,18,19,22);7,10-11H,1-6H3;5-8H,1-4H3;4-7H,1-3H3,(H,10,11,14)
InChIKeyGLCADLNAKSGCAA-UHFFFAOYSA-N
MW1668.08 g/mol
LogP-2.14
Rot. Bonds9

About 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one

2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one (PubChem CID 158288689) has the molecular formula C81H126N28O11 and a molecular weight of 1668.08 g/mol. Its IUPAC name is 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one
PubChem CID158288689
Molecular FormulaC81H126N28O11
Molecular Weight1668.08 g/mol
Exact Mass1667.02
IUPAC Name2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one
SMILESCC(C)(C)N1C=C(CNC2C(O)C(O)C3CC32)C2C(=O)NC(N)=NC21.CC(C)(C)N1C=C(CNC2C=CC(O)C2O)C2C(=O)NC(N)=NC21.CC(C)(C)N1C=NC2C(=O)NC=NC21.CC1C(O)C2CC2C1NCC1=CN(C)C2N=C(N)NC(=O)C12.CN1C=NC2C(N=CN2C(C)(C)C)C1=O.Cc1nc2n(c1C)C(=O)C1N=CN(C(C)(C)C)C1N2C
InChIInChI=1S/C17H27N5O3.C16H25N5O3.C15H23N5O2.C14H21N5O.C10H16N4O.C9H14N4O/c1-17(2,3)22-6-7(10-14(22)20-16(18)21-15(10)25)5-19-11-8-4-9(8)12(23)13(11)24;1-16(2,3)21-7-8(6-18-9-4-5-10(22)12(9)23)11-13(21)19-15(17)20-14(11)24;1-6-11(8-3-9(8)12(6)21)17-4-7-5-20(2)13-10(7)14(22)19-15(16)18-13;1-8-9(2)19-12(20)10-11(17(6)13(19)16-8)18(7-15-10)14(3,4)5;1-10(2,3)14-6-11-7-8(14)12-5-13(4)9(7)15;1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h6,8-14,19,23-24H,4-5H2,1-3H3,(H3,18,20,21,25);4-5,7,9-13,18,22-23H,6H2,1-3H3,(H3,17,19,20,24);5-6,8-13,17,21H,3-4H2,1-2H3,(H3,16,18,19,22);7,10-11H,1-6H3;5-8H,1-4H3;4-7H,1-3H3,(H,10,11,14)
InChIKeyGLCADLNAKSGCAA-UHFFFAOYSA-N
XLogP-2.14
TPSA508.46 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds9
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.08
LogP ≤ 5-2.14
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one?
The IUPAC name of 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one (CID 158288689) is 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one.
What is the SMILES notation for 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one?
The canonical SMILES for 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one is CC(C)(C)N1C=C(CNC2C(O)C(O)C3CC32)C2C(=O)NC(N)=NC21.CC(C)(C)N1C=C(CNC2C=CC(O)C2O)C2C(=O)NC(N)=NC21.CC(C)(C)N1C=NC2C(=O)NC=NC21.CC1C(O)C2CC2C1NCC1=CN(C)C2N=C(N)NC(=O)C12.CN1C=NC2C(N=CN2C(C)(C)C)C1=O.Cc1nc2n(c1C)C(=O)C1N=CN(C(C)(C)C)C1N2C.
What is the InChIKey of 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one?
The InChIKey is GLCADLNAKSGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.C16H25N5O3.C15H23N5O2.C14H21N5O.C10H16N4O.C9H14N4O/c1-17(2,3)22-6-7(10-14(22)20-16(18)21-15(10)25)5-19-11-8-4-9(8)12(23)13(11)24;1-16(2,3)21-7-8(6-18-9-4-5-10(22)12(9)23)11-13(21)19-15(17)20-14(11)24;1-6-11(8-3-9(8)12(6)21)17-4-7-5-20(2)13-10(7)14(22)19-15(16)18-13;1-8-9(2)19-12(20)10-11(17(6)13(19)16-8)18(7-15-10)14(3,4)5;1-10(2,3)14-6-11-7-8(14)12-5-13(4)9(7)15;1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h6,8-14,19,23-24H,4-5H2,1-3H3,(H3,18,20,21,25);4-5,7,9-13,18,22-23H,6H2,1-3H3,(H3,17,19,20,24);5-6,8-13,17,21H,3-4H2,1-2H3,(H3,16,18,19,22);7,10-11H,1-6H3;5-8H,1-4H3;4-7H,1-3H3,(H,10,11,14).
What are the key properties of 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one?
2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one has a molecular weight of 1668.08 g/mol, XLogP of -2.14, 9 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-tert-butyl-5-[[(3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-tert-butyl-5-[[(4,5-dihydroxycyclopent-2-en-1-yl)amino]methyl]-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-5-[[(4-hydroxy-3-methyl-2-bicyclo[3.1.0]hexanyl)amino]methyl]-7-methyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one;9-tert-butyl-4,5-dihydro-1H-purin-6-one;9-tert-butyl-1-methyl-4,5-dihydropurin-6-one;3-tert-butyl-4,6,7-trimethyl-3a,9a-dihydroimidazo[1,2-a]purin-9-one is sourced from PubChem (CID 158288689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).