N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H25BrN4OS — CID 46363810

IUPACN-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2Br)sc2ncnc(N(C)C3CCCCC3)c12
InChIInChI=1S/C22H25BrN4OS/c1-14-18-20(27(2)16-9-4-3-5-10-16)25-13-26-22(18)29-19(14)21(28)24-12-15-8-6-7-11-17(15)23/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,24,28)
InChIKeyFASJLZCBUSFVLQ-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.46
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46363810) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46363810
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC NameN-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2Br)sc2ncnc(N(C)C3CCCCC3)c12
InChIInChI=1S/C22H25BrN4OS/c1-14-18-20(27(2)16-9-4-3-5-10-16)25-13-26-22(18)29-19(14)21(28)24-12-15-8-6-7-11-17(15)23/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,24,28)
InChIKeyFASJLZCBUSFVLQ-UHFFFAOYSA-N
XLogP5.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46363810) is N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2ccccc2Br)sc2ncnc(N(C)C3CCCCC3)c12.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FASJLZCBUSFVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-14-18-20(27(2)16-9-4-3-5-10-16)25-13-26-22(18)29-19(14)21(28)24-12-15-8-6-7-11-17(15)23/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,24,28).
What are the key properties of N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46363810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).