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

C21H27N5OS — CID 118729751

IUPAC3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(c4ccccn4)CC3)csc2c1=O
InChIInChI=1S/C21H27N5OS/c1-4-26-20(27)19-18(24-21(26)23-14(2)3)16(13-28-19)15-8-11-25(12-9-15)17-7-5-6-10-22-17/h5-7,10,13-15H,4,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyRSTAFNGCTLDAPB-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.08
Rot. Bonds5

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

3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 118729751) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one
PubChem CID118729751
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(NC(C)C)nc2c(C3CCN(c4ccccn4)CC3)csc2c1=O
InChIInChI=1S/C21H27N5OS/c1-4-26-20(27)19-18(24-21(26)23-14(2)3)16(13-28-19)15-8-11-25(12-9-15)17-7-5-6-10-22-17/h5-7,10,13-15H,4,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyRSTAFNGCTLDAPB-UHFFFAOYSA-N
XLogP4.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.08
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-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one (CID 118729751) is 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one is CCn1c(NC(C)C)nc2c(C3CCN(c4ccccn4)CC3)csc2c1=O.
What is the InChIKey of 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RSTAFNGCTLDAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-4-26-20(27)19-18(24-21(26)23-14(2)3)16(13-28-19)15-8-11-25(12-9-15)17-7-5-6-10-22-17/h5-7,10,13-15H,4,8-9,11-12H2,1-3H3,(H,23,24).
What are the key properties of 3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one?
3-ethyl-2-(propan-2-ylamino)-7-(1-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 397.55 g/mol, XLogP of 4.08, 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-pyridin-2-ylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 118729751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).