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

C21H28N6O2S — CID 46182085

IUPACN-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C21H28N6O2S/c1-13(2)29-20-15(8-6-9-23-20)26-18-16-14(3)17(30-21(16)25-12-24-18)19(28)22-10-7-11-27(4)5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,22,28)(H,24,25,26)
InChIKeyRUXKJVHWFMNSBP-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.61
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46182085) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46182085
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C21H28N6O2S/c1-13(2)29-20-15(8-6-9-23-20)26-18-16-14(3)17(30-21(16)25-12-24-18)19(28)22-10-7-11-27(4)5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,22,28)(H,24,25,26)
InChIKeyRUXKJVHWFMNSBP-UHFFFAOYSA-N
XLogP3.61
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 46182085) is N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RUXKJVHWFMNSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-13(2)29-20-15(8-6-9-23-20)26-18-16-14(3)17(30-21(16)25-12-24-18)19(28)22-10-7-11-27(4)5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,22,28)(H,24,25,26).
What are the key properties of N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46182085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).