3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one

C23H29N5OS — CID 118719983

IUPAC3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
SMILESC=CCNc1nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)sc2c(=O)n1C
InChIInChI=1S/C23H29N5OS/c1-5-10-24-23-25-19-15-20(30-21(19)22(29)26(23)4)17-6-8-18(9-7-17)28-13-11-27(12-14-28)16(2)3/h5-9,15-16H,1,10-14H2,2-4H3,(H,24,25)
InChIKeyGUFLGQQHIPWGPE-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.79
Rot. Bonds6

About 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one

3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 118719983) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID118719983
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one
SMILESC=CCNc1nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)sc2c(=O)n1C
InChIInChI=1S/C23H29N5OS/c1-5-10-24-23-25-19-15-20(30-21(19)22(29)26(23)4)17-6-8-18(9-7-17)28-13-11-27(12-14-28)16(2)3/h5-9,15-16H,1,10-14H2,2-4H3,(H,24,25)
InChIKeyGUFLGQQHIPWGPE-UHFFFAOYSA-N
XLogP3.79
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one (CID 118719983) is 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one is C=CCNc1nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)sc2c(=O)n1C.
What is the InChIKey of 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GUFLGQQHIPWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-5-10-24-23-25-19-15-20(30-21(19)22(29)26(23)4)17-6-8-18(9-7-17)28-13-11-27(12-14-28)16(2)3/h5-9,15-16H,1,10-14H2,2-4H3,(H,24,25).
What are the key properties of 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one?
3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 423.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 118719983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).