N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide

C22H27N5O2S — CID 118719985

IUPACN-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide
SMILESC=CCNc1nc2cc(-c3ccc(C(=O)NCCCN(C)C)cc3)sc2c(=O)n1C
InChIInChI=1S/C22H27N5O2S/c1-5-11-24-22-25-17-14-18(30-19(17)21(29)27(22)4)15-7-9-16(10-8-15)20(28)23-12-6-13-26(2)3/h5,7-10,14H,1,6,11-13H2,2-4H3,(H,23,28)(H,24,25)
InChIKeyBNQKTEFBLLSHSI-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.94
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide

N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide (PubChem CID 118719985) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide
PubChem CID118719985
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide
SMILESC=CCNc1nc2cc(-c3ccc(C(=O)NCCCN(C)C)cc3)sc2c(=O)n1C
InChIInChI=1S/C22H27N5O2S/c1-5-11-24-22-25-17-14-18(30-19(17)21(29)27(22)4)15-7-9-16(10-8-15)20(28)23-12-6-13-26(2)3/h5,7-10,14H,1,6,11-13H2,2-4H3,(H,23,28)(H,24,25)
InChIKeyBNQKTEFBLLSHSI-UHFFFAOYSA-N
XLogP2.94
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide (CID 118719985) is N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide is C=CCNc1nc2cc(-c3ccc(C(=O)NCCCN(C)C)cc3)sc2c(=O)n1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide?
The InChIKey is BNQKTEFBLLSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-11-24-22-25-17-14-18(30-19(17)21(29)27(22)4)15-7-9-16(10-8-15)20(28)23-12-6-13-26(2)3/h5,7-10,14H,1,6,11-13H2,2-4H3,(H,23,28)(H,24,25).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide?
N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide has a molecular weight of 425.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 118719985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).