N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

C21H24N4O3S — CID 135217464

IUPACN-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(-c2c(C)sc3c(N4CC[C@@H](NC(C)=O)C4)ncnc23)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-12-18(14-5-6-16(27-3)17(9-14)28-4)19-20(29-12)21(23-11-22-19)25-8-7-15(10-25)24-13(2)26/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,24,26)/t15-/m1/s1
InChIKeyNVHWZZYURXVIQW-OAHLLOKOSA-N
MW412.52 g/mol
LogP3.40
Rot. Bonds5

About N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217464) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217464
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(-c2c(C)sc3c(N4CC[C@@H](NC(C)=O)C4)ncnc23)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-12-18(14-5-6-16(27-3)17(9-14)28-4)19-20(29-12)21(23-11-22-19)25-8-7-15(10-25)24-13(2)26/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,24,26)/t15-/m1/s1
InChIKeyNVHWZZYURXVIQW-OAHLLOKOSA-N
XLogP3.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 135217464) is N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is COc1ccc(-c2c(C)sc3c(N4CC[C@@H](NC(C)=O)C4)ncnc23)cc1OC.
What is the InChIKey of N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is NVHWZZYURXVIQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-12-18(14-5-6-16(27-3)17(9-14)28-4)19-20(29-12)21(23-11-22-19)25-8-7-15(10-25)24-13(2)26/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,24,26)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).