N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H22FN5OS — CID 3241369

IUPACN-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIInChI=1S/C20H22FN5OS/c1-12-16-18(26-10-8-25(3)9-11-26)22-13(2)23-20(16)28-17(12)19(27)24-15-6-4-14(21)5-7-15/h4-7H,8-11H2,1-3H3,(H,24,27)
InChIKeyJKELYZGLWWUFCO-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.45
Rot. Bonds3

About N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3241369) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3241369
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC NameN-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIInChI=1S/C20H22FN5OS/c1-12-16-18(26-10-8-25(3)9-11-26)22-13(2)23-20(16)28-17(12)19(27)24-15-6-4-14(21)5-7-15/h4-7H,8-11H2,1-3H3,(H,24,27)
InChIKeyJKELYZGLWWUFCO-UHFFFAOYSA-N
XLogP3.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3241369) is N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1.
What is the InChIKey of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JKELYZGLWWUFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-12-16-18(26-10-8-25(3)9-11-26)22-13(2)23-20(16)28-17(12)19(27)24-15-6-4-14(21)5-7-15/h4-7H,8-11H2,1-3H3,(H,24,27).
What are the key properties of N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).