N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide

C23H23N5O2S — CID 142540248

IUPACN-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(N[C@@H](C)c3ccccn3)nc3cc(C)sc23)cc1
InChIInChI=1S/C23H23N5O2S/c1-14-12-19-21(31-14)20(22(29)25-13-16-7-9-17(30-3)10-8-16)28-23(27-19)26-15(2)18-6-4-5-11-24-18/h4-12,15H,13H2,1-3H3,(H,25,29)(H,26,27,28)/t15-/m0/s1
InChIKeyKTNBDKKYRLWEOK-HNNXBMFYSA-N
MW433.54 g/mol
LogP4.51
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 142540248) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID142540248
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(N[C@@H](C)c3ccccn3)nc3cc(C)sc23)cc1
InChIInChI=1S/C23H23N5O2S/c1-14-12-19-21(31-14)20(22(29)25-13-16-7-9-17(30-3)10-8-16)28-23(27-19)26-15(2)18-6-4-5-11-24-18/h4-12,15H,13H2,1-3H3,(H,25,29)(H,26,27,28)/t15-/m0/s1
InChIKeyKTNBDKKYRLWEOK-HNNXBMFYSA-N
XLogP4.51
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide (CID 142540248) is N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2nc(N[C@@H](C)c3ccccn3)nc3cc(C)sc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is KTNBDKKYRLWEOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14-12-19-21(31-14)20(22(29)25-13-16-7-9-17(30-3)10-8-16)28-23(27-19)26-15(2)18-6-4-5-11-24-18/h4-12,15H,13H2,1-3H3,(H,25,29)(H,26,27,28)/t15-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 142540248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).