N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H26FN5OS — CID 3386178

IUPACN-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(C)NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C22H26FN5OS/c1-4-14(2)26-21(29)19-15(3)18-20(24-13-25-22(18)30-19)28-11-9-27(10-12-28)17-8-6-5-7-16(17)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyABSUGFAVZJQXSW-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.99
Rot. Bonds5

About N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3386178) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3386178
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC NameN-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(C)NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C22H26FN5OS/c1-4-14(2)26-21(29)19-15(3)18-20(24-13-25-22(18)30-19)28-11-9-27(10-12-28)17-8-6-5-7-16(17)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyABSUGFAVZJQXSW-UHFFFAOYSA-N
XLogP3.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970117
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 4150021
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 4150030
5-methyl-N-(4-phenylbutan-2-yl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344835
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344725
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344730
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(3,4-difluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344891

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 3386178) is N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CCC(C)NC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C.
What is the InChIKey of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ABSUGFAVZJQXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-4-14(2)26-21(29)19-15(3)18-20(24-13-25-22(18)30-19)28-11-9-27(10-12-28)17-8-6-5-7-16(17)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,29).
What are the key properties of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3386178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).