2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H25N3O2S — CID 55682605

IUPAC2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC1CC1c1ccc(CN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)C2CC2)o1
InChIInChI=1S/C25H25N3O2S/c1-15-11-19(15)21-10-9-18(30-21)13-28(17-7-8-17)14-23-26-24(29)20-12-22(31-25(20)27-23)16-5-3-2-4-6-16/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H,26,27,29)
InChIKeyDRONBLSTKLGUSQ-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.53
Rot. Bonds7

About 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55682605) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55682605
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC1CC1c1ccc(CN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)C2CC2)o1
InChIInChI=1S/C25H25N3O2S/c1-15-11-19(15)21-10-9-18(30-21)13-28(17-7-8-17)14-23-26-24(29)20-12-22(31-25(20)27-23)16-5-3-2-4-6-16/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H,26,27,29)
InChIKeyDRONBLSTKLGUSQ-UHFFFAOYSA-N
XLogP5.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 55682605) is 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC1CC1c1ccc(CN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)C2CC2)o1.
What is the InChIKey of 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DRONBLSTKLGUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-15-11-19(15)21-10-9-18(30-21)13-28(17-7-8-17)14-23-26-24(29)20-12-22(31-25(20)27-23)16-5-3-2-4-6-16/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H,26,27,29).
What are the key properties of 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55682605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).