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

C22H22N6O2S — CID 151673550

IUPACN-[(6-methoxy-3-pyridinyl)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)cn1
InChIInChI=1S/C22H22N6O2S/c1-13-10-17-20(31-13)19(21(29)25-12-15-7-8-18(30-3)24-11-15)28-22(27-17)26-14(2)16-6-4-5-9-23-16/h4-11,14H,12H2,1-3H3,(H,25,29)(H,26,27,28)/t14-/m0/s1
InChIKeyQZBIJCJILFEHCY-AWEZNQCLSA-N
MW434.53 g/mol
LogP3.90
Rot. Bonds7

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

N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 151673550) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID151673550
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[(6-methoxy-3-pyridinyl)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)cn1
InChIInChI=1S/C22H22N6O2S/c1-13-10-17-20(31-13)19(21(29)25-12-15-7-8-18(30-3)24-11-15)28-22(27-17)26-14(2)16-6-4-5-9-23-16/h4-11,14H,12H2,1-3H3,(H,25,29)(H,26,27,28)/t14-/m0/s1
InChIKeyQZBIJCJILFEHCY-AWEZNQCLSA-N
XLogP3.90
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide (CID 151673550) is N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)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)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is QZBIJCJILFEHCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13-10-17-20(31-13)19(21(29)25-12-15-7-8-18(30-3)24-11-15)28-22(27-17)26-14(2)16-6-4-5-9-23-16/h4-11,14H,12H2,1-3H3,(H,25,29)(H,26,27,28)/t14-/m0/s1.
What are the key properties of N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide?
N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 151673550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).