4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H21N5O3S — CID 26318634

IUPAC4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N(C)Cc4ccon4)c(C)c23)c1
InChIInChI=1S/C21H21N5O3S/c1-13-17-19(22-10-14-5-4-6-16(9-14)28-3)23-12-24-20(17)30-18(13)21(27)26(2)11-15-7-8-29-25-15/h4-9,12H,10-11H2,1-3H3,(H,22,23,24)
InChIKeyWJZRFGSIDJXRCI-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.88
Rot. Bonds7

About 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26318634) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID26318634
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N(C)Cc4ccon4)c(C)c23)c1
InChIInChI=1S/C21H21N5O3S/c1-13-17-19(22-10-14-5-4-6-16(9-14)28-3)23-12-24-20(17)30-18(13)21(27)26(2)11-15-7-8-29-25-15/h4-9,12H,10-11H2,1-3H3,(H,22,23,24)
InChIKeyWJZRFGSIDJXRCI-UHFFFAOYSA-N
XLogP3.88
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 118757074
4-[2-(3-methoxyphenyl)ethylamino]-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26348147
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398144
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
4-[(2-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26352092
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 42397531
N-(2-hydroxyethyl)-4-[2-(3-methoxyphenyl)ethylamino]-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25293666
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26350020
1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
CID 45165663
N-butyl-4-[(2-methoxyphenyl)methylamino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42472593
4-(ethylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42319443
N-benzyl-N,5-dimethyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42418902

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 26318634) is 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(CNc2ncnc3sc(C(=O)N(C)Cc4ccon4)c(C)c23)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WJZRFGSIDJXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13-17-19(22-10-14-5-4-6-16(9-14)28-3)23-12-24-20(17)30-18(13)21(27)26(2)11-15-7-8-29-25-15/h4-9,12H,10-11H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26318634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).