4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide

C21H20N4O3S — CID 130269903

IUPAC4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESCN(C)CC[C@@](O)(C#Cc1cccc(-c2nc(C(N)=O)nc3ccsc23)c1)C=O
InChIInChI=1S/C21H20N4O3S/c1-25(2)10-9-21(28,13-26)8-6-14-4-3-5-15(12-14)17-18-16(7-11-29-18)23-20(24-17)19(22)27/h3-5,7,11-13,28H,9-10H2,1-2H3,(H2,22,27)/t21-/m0/s1
InChIKeyZEPKROJESSLIDB-NRFANRHFSA-N
MW408.48 g/mol
LogP1.69
Rot. Bonds6

About 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide

4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide (PubChem CID 130269903) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide
PubChem CID130269903
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESCN(C)CC[C@@](O)(C#Cc1cccc(-c2nc(C(N)=O)nc3ccsc23)c1)C=O
InChIInChI=1S/C21H20N4O3S/c1-25(2)10-9-21(28,13-26)8-6-14-4-3-5-15(12-14)17-18-16(7-11-29-18)23-20(24-17)19(22)27/h3-5,7,11-13,28H,9-10H2,1-2H3,(H2,22,27)/t21-/m0/s1
InChIKeyZEPKROJESSLIDB-NRFANRHFSA-N
XLogP1.69
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide (CID 130269903) is 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide is CN(C)CC[C@@](O)(C#Cc1cccc(-c2nc(C(N)=O)nc3ccsc23)c1)C=O.
What is the InChIKey of 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is ZEPKROJESSLIDB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-25(2)10-9-21(28,13-26)8-6-14-4-3-5-15(12-14)17-18-16(7-11-29-18)23-20(24-17)19(22)27/h3-5,7,11-13,28H,9-10H2,1-2H3,(H2,22,27)/t21-/m0/s1.
What are the key properties of 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide?
4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 130269903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).