N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide

C21H31N5O2S — CID 53190228

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
SMILESCc1scc2nc(C(=O)NCCN(C)C3CCCCC3)nc(N3CCOCC3)c12
InChIInChI=1S/C21H31N5O2S/c1-15-18-17(14-29-15)23-19(24-20(18)26-10-12-28-13-11-26)21(27)22-8-9-25(2)16-6-4-3-5-7-16/h14,16H,3-13H2,1-2H3,(H,22,27)
InChIKeyTYDHMWMLKBTOLT-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide (PubChem CID 53190228) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
PubChem CID53190228
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
SMILESCc1scc2nc(C(=O)NCCN(C)C3CCCCC3)nc(N3CCOCC3)c12
InChIInChI=1S/C21H31N5O2S/c1-15-18-17(14-29-15)23-19(24-20(18)26-10-12-28-13-11-26)21(27)22-8-9-25(2)16-6-4-3-5-7-16/h14,16H,3-13H2,1-2H3,(H,22,27)
InChIKeyTYDHMWMLKBTOLT-UHFFFAOYSA-N
XLogP2.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide (CID 53190228) is N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide is Cc1scc2nc(C(=O)NCCN(C)C3CCCCC3)nc(N3CCOCC3)c12.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
The InChIKey is TYDHMWMLKBTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-15-18-17(14-29-15)23-19(24-20(18)26-10-12-28-13-11-26)21(27)22-8-9-25(2)16-6-4-3-5-7-16/h14,16H,3-13H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 53190228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).