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

C22H26N6O2S — CID 58413236

IUPACN-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C22H26N6O2S/c1-14(2)30-21-16(9-8-11-24-21)27-19-17-15(3)18(31-22(17)26-13-25-19)20(29)23-10-6-7-12-28(4)5/h8-9,11,13-14H,10,12H2,1-5H3,(H,23,29)(H,25,26,27)
InChIKeyUCDSSZOGQOYIGB-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.22
Rot. Bonds7

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

N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413236) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413236
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C22H26N6O2S/c1-14(2)30-21-16(9-8-11-24-21)27-19-17-15(3)18(31-22(17)26-13-25-19)20(29)23-10-6-7-12-28(4)5/h8-9,11,13-14H,10,12H2,1-5H3,(H,23,29)(H,25,26,27)
InChIKeyUCDSSZOGQOYIGB-UHFFFAOYSA-N
XLogP3.22
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413236) is N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UCDSSZOGQOYIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14(2)30-21-16(9-8-11-24-21)27-19-17-15(3)18(31-22(17)26-13-25-19)20(29)23-10-6-7-12-28(4)5/h8-9,11,13-14H,10,12H2,1-5H3,(H,23,29)(H,25,26,27).
What are the key properties of N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).