3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one

C19H28N4O2S — CID 118729755

IUPAC3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(C(=O)C(C)C)C3)csc2c1=O
InChIInChI=1S/C19H28N4O2S/c1-6-23-18(25)16-15(21-19(23)20-12(4)5)14(10-26-16)13-7-8-22(9-13)17(24)11(2)3/h10-13H,6-9H2,1-5H3,(H,20,21)
InChIKeyDKNQUIGACLDKSQ-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.27
Rot. Bonds5

About 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one

3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 118729755) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID118729755
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(C(=O)C(C)C)C3)csc2c1=O
InChIInChI=1S/C19H28N4O2S/c1-6-23-18(25)16-15(21-19(23)20-12(4)5)14(10-26-16)13-7-8-22(9-13)17(24)11(2)3/h10-13H,6-9H2,1-5H3,(H,20,21)
InChIKeyDKNQUIGACLDKSQ-UHFFFAOYSA-N
XLogP3.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one (CID 118729755) is 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one is CCn1c(NC(C)C)nc2c(C3CCN(C(=O)C(C)C)C3)csc2c1=O.
What is the InChIKey of 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DKNQUIGACLDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-6-23-18(25)16-15(21-19(23)20-12(4)5)14(10-26-16)13-7-8-22(9-13)17(24)11(2)3/h10-13H,6-9H2,1-5H3,(H,20,21).
What are the key properties of 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 376.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 118729755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).