N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide

C20H21BrN4OS — CID 95050552

IUPACN-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1sc2ncnc(N3CCC[C@H](C)C3)c2c1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4OS/c1-12-4-3-9-25(10-12)18-17-16(13(2)27-20(17)23-11-22-18)19(26)24-15-7-5-14(21)6-8-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,26)/t12-/m0/s1
InChIKeyVMCHZWNELAKHCF-LBPRGKRZSA-N
MW445.39 g/mol
LogP5.25
Rot. Bonds3

About N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide

N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 95050552) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID95050552
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC NameN-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1sc2ncnc(N3CCC[C@H](C)C3)c2c1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4OS/c1-12-4-3-9-25(10-12)18-17-16(13(2)27-20(17)23-11-22-18)19(26)24-15-7-5-14(21)6-8-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,26)/t12-/m0/s1
InChIKeyVMCHZWNELAKHCF-LBPRGKRZSA-N
XLogP5.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-[(3R)-3-methylpiperidin-1-yl]-N-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 95058386
N-(4-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847339
6-methyl-N-(2-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 92901168
N-(3-methoxyphenyl)-6-methyl-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 95050557
N-(4-chlorophenyl)-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847461
N-(3-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847314
6-methyl-4-piperidin-1-yl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 50847370
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355075
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
5-(4-bromophenyl)-6-ethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 84557420
4-(azepan-1-yl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847291
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 95050552) is N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide is Cc1sc2ncnc(N3CCC[C@H](C)C3)c2c1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VMCHZWNELAKHCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-12-4-3-9-25(10-12)18-17-16(13(2)27-20(17)23-11-22-18)19(26)24-15-7-5-14(21)6-8-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,26)/t12-/m0/s1.
What are the key properties of N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide?
N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-methyl-4-[(3S)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 95050552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).