5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

C21H23N7O2S — CID 58413360

IUPAC5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cn(C)cn2)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C21H23N7O2S/c1-12(2)30-20-15(6-5-7-22-20)27-18-16-13(3)17(31-21(16)25-10-24-18)19(29)23-8-14-9-28(4)11-26-14/h5-7,9-12H,8H2,1-4H3,(H,23,29)(H,24,25,27)
InChIKeyREBUJABPOVYGPP-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.59
Rot. Bonds7

About 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413360) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413360
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cn(C)cn2)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C21H23N7O2S/c1-12(2)30-20-15(6-5-7-22-20)27-18-16-13(3)17(31-21(16)25-10-24-18)19(29)23-8-14-9-28(4)11-26-14/h5-7,9-12H,8H2,1-4H3,(H,23,29)(H,24,25,27)
InChIKeyREBUJABPOVYGPP-UHFFFAOYSA-N
XLogP3.59
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413360) is 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cn(C)cn2)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is REBUJABPOVYGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-12(2)30-20-15(6-5-7-22-20)27-18-16-13(3)17(31-21(16)25-10-24-18)19(29)23-8-14-9-28(4)11-26-14/h5-7,9-12H,8H2,1-4H3,(H,23,29)(H,24,25,27).
What are the key properties of 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).