(5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

C21H28N4O3S — CID 164607266

IUPAC(5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(N(C)CCC3CCOCC3)nc3c2[S@](=O)CC3)c1
InChIInChI=1S/C21H28N4O3S/c1-25(10-6-15-7-11-28-12-8-15)21-23-18-9-13-29(26)19(18)20(24-21)22-16-4-3-5-17(14-16)27-2/h3-5,14-15H,6-13H2,1-2H3,(H,22,23,24)/t29-/m1/s1
InChIKeyQTAYTESMHCRJFN-GDLZYMKVSA-N
MW416.55 g/mol
LogP3.15
Rot. Bonds7

About (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

(5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 164607266) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID164607266
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(N(C)CCC3CCOCC3)nc3c2[S@](=O)CC3)c1
InChIInChI=1S/C21H28N4O3S/c1-25(10-6-15-7-11-28-12-8-15)21-23-18-9-13-29(26)19(18)20(24-21)22-16-4-3-5-17(14-16)27-2/h3-5,14-15H,6-13H2,1-2H3,(H,22,23,24)/t29-/m1/s1
InChIKeyQTAYTESMHCRJFN-GDLZYMKVSA-N
XLogP3.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 89860651
US11384096, Example 4
CID 150570089
US11292799, Example 3
CID 150746871
Ficonalkib
CID 135211735
US11292799, Example 2
CID 152089028
3-[[2-(4-Morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 155567044
[1-[[2-[4-(4-Fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 58117603
N-(3-fluorophenyl)-2-[4-(4-methylphenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117659
2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117667
N-(3-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117685
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117752
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117787

Frequently Asked Questions

What is the IUPAC name of (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (CID 164607266) is (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is COc1cccc(Nc2nc(N(C)CCC3CCOCC3)nc3c2[S@](=O)CC3)c1.
What is the InChIKey of (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QTAYTESMHCRJFN-GDLZYMKVSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-25(10-6-15-7-11-28-12-8-15)21-23-18-9-13-29(26)19(18)20(24-21)22-16-4-3-5-17(14-16)27-2/h3-5,14-15H,6-13H2,1-2H3,(H,22,23,24)/t29-/m1/s1.
What are the key properties of (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
(5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 416.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-N-(3-methoxyphenyl)-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164607266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).