3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one

C22H27N5O2S — CID 91668196

IUPAC3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
InChIInChI=1S/C22H27N5O2S/c1-5-27-21(29)19-18(25-22(27)23-13(2)3)16(12-30-19)15-9-10-26(11-15)20(28)17-8-6-7-14(4)24-17/h6-8,12-13,15H,5,9-11H2,1-4H3,(H,23,25)
InChIKeyOSIAQFSEAYCSKV-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.63
Rot. Bonds5

About 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one

3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 91668196) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID91668196
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
InChIInChI=1S/C22H27N5O2S/c1-5-27-21(29)19-18(25-22(27)23-13(2)3)16(12-30-19)15-9-10-26(11-15)20(28)17-8-6-7-14(4)24-17/h6-8,12-13,15H,5,9-11H2,1-4H3,(H,23,25)
InChIKeyOSIAQFSEAYCSKV-UHFFFAOYSA-N
XLogP3.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one (CID 91668196) is 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one is CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O.
What is the InChIKey of 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OSIAQFSEAYCSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-27-21(29)19-18(25-22(27)23-13(2)3)16(12-30-19)15-9-10-26(11-15)20(28)17-8-6-7-14(4)24-17/h6-8,12-13,15H,5,9-11H2,1-4H3,(H,23,25).
What are the key properties of 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one?
3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91668196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).