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

C23H31N7OS — CID 71513876

IUPAC4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
SMILESCC(C)Cc1csc2nc(N)nc(N3CCN(C(=O)Nc4ccc(N(C)C)cc4)CC3)c12
InChIInChI=1S/C23H31N7OS/c1-15(2)13-16-14-32-21-19(16)20(26-22(24)27-21)29-9-11-30(12-10-29)23(31)25-17-5-7-18(8-6-17)28(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,25,31)(H2,24,26,27)
InChIKeyPFWBBIFCDDHVNT-UHFFFAOYSA-N
MW453.62 g/mol
LogP3.89
Rot. Bonds5

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

4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide (PubChem CID 71513876) has the molecular formula C23H31N7OS and a molecular weight of 453.62 g/mol. Its IUPAC name is 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
PubChem CID71513876
Molecular FormulaC23H31N7OS
Molecular Weight453.62 g/mol
Exact Mass453.23
IUPAC Name4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
SMILESCC(C)Cc1csc2nc(N)nc(N3CCN(C(=O)Nc4ccc(N(C)C)cc4)CC3)c12
InChIInChI=1S/C23H31N7OS/c1-15(2)13-16-14-32-21-19(16)20(26-22(24)27-21)29-9-11-30(12-10-29)23(31)25-17-5-7-18(8-6-17)28(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,25,31)(H2,24,26,27)
InChIKeyPFWBBIFCDDHVNT-UHFFFAOYSA-N
XLogP3.89
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.89
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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 71513649
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-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 55832933
4-(2-aminoethyl)-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894759
N-[4-(dimethylamino)phenyl]-4-ethylpiperazine-1-carboxamide
CID 108894833
2-[4-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55832510
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-quinoxalin-6-ylpiperazine-1-carboxamide
CID 71572886
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 118611759
N-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111759
4-(4-ethylpiperazin-1-yl)-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidine
CID 55824437

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide (CID 71513876) is 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide is CC(C)Cc1csc2nc(N)nc(N3CCN(C(=O)Nc4ccc(N(C)C)cc4)CC3)c12.
What is the InChIKey of 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is PFWBBIFCDDHVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7OS/c1-15(2)13-16-14-32-21-19(16)20(26-22(24)27-21)29-9-11-30(12-10-29)23(31)25-17-5-7-18(8-6-17)28(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,25,31)(H2,24,26,27).
What are the key properties of 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide?
4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 453.62 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 71513876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).