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

C21H25N5O2S — CID 118729758

IUPAC3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
InChIInChI=1S/C21H25N5O2S/c1-4-26-20(28)18-17(24-21(26)23-13(2)3)15(12-29-18)14-8-10-25(11-14)19(27)16-7-5-6-9-22-16/h5-7,9,12-14H,4,8,10-11H2,1-3H3,(H,23,24)
InChIKeyNLFMMOQCAASWGC-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.32
Rot. Bonds5

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

3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 118729758) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID118729758
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
InChIInChI=1S/C21H25N5O2S/c1-4-26-20(28)18-17(24-21(26)23-13(2)3)15(12-29-18)14-8-10-25(11-14)19(27)16-7-5-6-9-22-16/h5-7,9,12-14H,4,8,10-11H2,1-3H3,(H,23,24)
InChIKeyNLFMMOQCAASWGC-UHFFFAOYSA-N
XLogP3.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one (CID 118729758) is 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one is CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O.
What is the InChIKey of 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NLFMMOQCAASWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-26-20(28)18-17(24-21(26)23-13(2)3)15(12-29-18)14-8-10-25(11-14)19(27)16-7-5-6-9-22-16/h5-7,9,12-14H,4,8,10-11H2,1-3H3,(H,23,24).
What are the key properties of 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one?
3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(propan-2-ylamino)-7-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 118729758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).