4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide

C25H26FN7OS — CID 71513649

IUPAC4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C25H26FN7OS/c1-31(2)19-9-7-18(8-10-19)28-25(34)33-13-11-32(12-14-33)22-21-20(16-3-5-17(26)6-4-16)15-35-23(21)30-24(27)29-22/h3-10,15H,11-14H2,1-2H3,(H,28,34)(H2,27,29,30)
InChIKeyHPDODXNAAMCVFD-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.50
Rot. Bonds4

About 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide

4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide (PubChem CID 71513649) has the molecular formula C25H26FN7OS and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
PubChem CID71513649
Molecular FormulaC25H26FN7OS
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C25H26FN7OS/c1-31(2)19-9-7-18(8-10-19)28-25(34)33-13-11-32(12-14-33)22-21-20(16-3-5-17(26)6-4-16)15-35-23(21)30-24(27)29-22/h3-10,15H,11-14H2,1-2H3,(H,28,34)(H2,27,29,30)
InChIKeyHPDODXNAAMCVFD-UHFFFAOYSA-N
XLogP4.50
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 71513876
4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 140656979
4-[2-amino-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 71514590
4-(2-amino-5-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
CID 118611764
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 68919359
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 118611759
4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 66759330
4-(2-aminoethyl)-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894759
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 133367069
N-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111759
N-(4-fluorophenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30463998

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide (CID 71513649) is 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide is CN(C)c1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(-c5ccc(F)cc5)c34)CC2)cc1.
What is the InChIKey of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is HPDODXNAAMCVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-31(2)19-9-7-18(8-10-19)28-25(34)33-13-11-32(12-14-33)22-21-20(16-3-5-17(26)6-4-16)15-35-23(21)30-24(27)29-22/h3-10,15H,11-14H2,1-2H3,(H,28,34)(H2,27,29,30).
What are the key properties of 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 71513649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).