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

C22H27N5O2S — CID 3283716

IUPACN-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2nc(C)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C22H27N5O2S/c1-14-18-20(27-11-9-26(3)10-12-27)24-15(2)25-22(18)30-19(14)21(28)23-13-16-7-5-6-8-17(16)29-4/h5-8H,9-13H2,1-4H3,(H,23,28)
InChIKeyMLJFMTHXSUZYPX-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.00
Rot. Bonds5

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

N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3283716) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3283716
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2nc(C)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C22H27N5O2S/c1-14-18-20(27-11-9-26(3)10-12-27)24-15(2)25-22(18)30-19(14)21(28)23-13-16-7-5-6-8-17(16)29-4/h5-8H,9-13H2,1-4H3,(H,23,28)
InChIKeyMLJFMTHXSUZYPX-UHFFFAOYSA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3283716) is N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccccc1CNC(=O)c1sc2nc(C)nc(N3CCN(C)CC3)c2c1C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MLJFMTHXSUZYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-18-20(27-11-9-26(3)10-12-27)24-15(2)25-22(18)30-19(14)21(28)23-13-16-7-5-6-8-17(16)29-4/h5-8H,9-13H2,1-4H3,(H,23,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3283716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).