4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H22N4O3S — CID 42398144

IUPAC4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N[C@@H]4CCOC4)c(C)c23)c1
InChIInChI=1S/C20H22N4O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)26-2)22-11-23-20(16)28-17(12)19(25)24-14-6-7-27-10-14/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)/t14-/m1/s1
InChIKeyJBUJKFAZRYUUIA-CQSZACIVSA-N
MW398.49 g/mol
LogP3.14
Rot. Bonds6

About 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42398144) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42398144
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N[C@@H]4CCOC4)c(C)c23)c1
InChIInChI=1S/C20H22N4O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)26-2)22-11-23-20(16)28-17(12)19(25)24-14-6-7-27-10-14/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)/t14-/m1/s1
InChIKeyJBUJKFAZRYUUIA-CQSZACIVSA-N
XLogP3.14
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 42397531
1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
CID 45165663
4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26399930
4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26318634
4-[2-(3-methoxyphenyl)ethylamino]-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42541545
5-methyl-4-(oxolan-3-ylamino)-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45244313
N-cycloheptyl-4-(furan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26283046
5-methyl-4-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 80713163
N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398959
[4-(2-methoxyethyl)piperazin-1-yl]-[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 29219263
N-[(4R)-2,2-dimethyloxan-4-yl]-4-[2-(2-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25291266
N-cyclopropyl-5-methyl-4-(3-morpholin-4-ylpropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 29088094

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 42398144) is 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(CNc2ncnc3sc(C(=O)N[C@@H]4CCOC4)c(C)c23)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JBUJKFAZRYUUIA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)26-2)22-11-23-20(16)28-17(12)19(25)24-14-6-7-27-10-14/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)/t14-/m1/s1.
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42398144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).