N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

C22H19N3O2S — CID 21010031

IUPACN-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-13(2)14-3-5-15(6-4-14)17-10-28-22-20(17)21(23-11-24-22)25-16-7-8-18-19(9-16)27-12-26-18/h3-11,13H,12H2,1-2H3,(H,23,24,25)
InChIKeyZXMOXKWPBQHSAN-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.95
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010031) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21010031
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-13(2)14-3-5-15(6-4-14)17-10-28-22-20(17)21(23-11-24-22)25-16-7-8-18-19(9-16)27-12-26-18/h3-11,13H,12H2,1-2H3,(H,23,24,25)
InChIKeyZXMOXKWPBQHSAN-UHFFFAOYSA-N
XLogP5.95
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635970
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010045
4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 21011137
N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499142
5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110447011
N-(2-propan-2-ylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695510
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
N-(4-chloro-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499132
N-(5-methyl-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499100
4-N-(1,3-benzodioxol-5-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865548
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110502520
1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
CID 28695432

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010031) is N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is CC(C)c1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZXMOXKWPBQHSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13(2)14-3-5-15(6-4-14)17-10-28-22-20(17)21(23-11-24-22)25-16-7-8-18-19(9-16)27-12-26-18/h3-11,13H,12H2,1-2H3,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 389.48 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).