1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione

C28H28N10O4 — CID 132532820

IUPAC1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione
SMILESCc1nc2c(nc1C1=Nc3ccccc3NC(C)(c3nc4c(=O)n(C)c(=O)n(C)c4nc3C)C1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C28H28N10O4/c1-13-18(32-19-22(29-13)35(4)26(41)37(6)24(19)39)17-12-28(3,34-16-11-9-8-10-15(16)31-17)21-14(2)30-23-20(33-21)25(40)38(7)27(42)36(23)5/h8-11,34H,12H2,1-7H3
InChIKeyFGLDHHJPDMYBOP-UHFFFAOYSA-N
MW568.60 g/mol
LogP0.84
Rot. Bonds2

About 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione

1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione (PubChem CID 132532820) has the molecular formula C28H28N10O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione
PubChem CID132532820
Molecular FormulaC28H28N10O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Name1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione
SMILESCc1nc2c(nc1C1=Nc3ccccc3NC(C)(c3nc4c(=O)n(C)c(=O)n(C)c4nc3C)C1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C28H28N10O4/c1-13-18(32-19-22(29-13)35(4)26(41)37(6)24(19)39)17-12-28(3,34-16-11-9-8-10-15(16)31-17)21-14(2)30-23-20(33-21)25(40)38(7)27(42)36(23)5/h8-11,34H,12H2,1-7H3
InChIKeyFGLDHHJPDMYBOP-UHFFFAOYSA-N
XLogP0.84
TPSA163.95 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione with MolForge

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Related Compounds

2,4-bis(4-chlorophenyl)-2-methyl-1,3-dihydro-1,5-benzodiazepine
CID 11291964
2-methyl-2,4-dipyridin-2-yl-1,3-dihydro-1,5-benzodiazepine
CID 86022049
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
CID 110171741
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione
CID 102164370
7-methoxy-1,3,6-trimethylpteridine-2,4-dione
CID 69440037
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
7-bromo-6-(4-hydroxyphenyl)-1,3-dimethylpteridine-2,4-dione
CID 135442652
1,3-dimethyl-8H-pyrimido[4,5-g]pteridine-2,4,9-trione
CID 135510405
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine
CID 102079555
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione?
The IUPAC name of 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione (CID 132532820) is 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione.
What is the SMILES notation for 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione?
The canonical SMILES for 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione is Cc1nc2c(nc1C1=Nc3ccccc3NC(C)(c3nc4c(=O)n(C)c(=O)n(C)c4nc3C)C1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione?
The InChIKey is FGLDHHJPDMYBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O4/c1-13-18(32-19-22(29-13)35(4)26(41)37(6)24(19)39)17-12-28(3,34-16-11-9-8-10-15(16)31-17)21-14(2)30-23-20(33-21)25(40)38(7)27(42)36(23)5/h8-11,34H,12H2,1-7H3.
What are the key properties of 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione?
1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione has a molecular weight of 568.60 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione is sourced from PubChem (CID 132532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).