(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide

C26H31N7O2S — CID 73388811

IUPAC(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5cn(C)nc5C)sc34)C[C@H]2C)c1
InChIInChI=1S/C26H31N7O2S/c1-16-13-32(9-10-33(16)26(34)29-17(2)19-7-6-8-20(11-19)35-5)25-24-22(27-15-28-25)12-23(36-24)21-14-31(4)30-18(21)3/h6-8,11-12,14-17H,9-10,13H2,1-5H3,(H,29,34)/t16-,17+/m1/s1
InChIKeyAKZDLPYXTXCHDN-SJORKVTESA-N
MW505.65 g/mol
LogP4.39
Rot. Bonds5

About (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide

(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 73388811) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID73388811
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5cn(C)nc5C)sc34)C[C@H]2C)c1
InChIInChI=1S/C26H31N7O2S/c1-16-13-32(9-10-33(16)26(34)29-17(2)19-7-6-8-20(11-19)35-5)25-24-22(27-15-28-25)12-23(36-24)21-14-31(4)30-18(21)3/h6-8,11-12,14-17H,9-10,13H2,1-5H3,(H,29,34)/t16-,17+/m1/s1
InChIKeyAKZDLPYXTXCHDN-SJORKVTESA-N
XLogP4.39
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 73388811) is (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4cc(-c5cn(C)nc5C)sc34)C[C@H]2C)c1.
What is the InChIKey of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is AKZDLPYXTXCHDN-SJORKVTESA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-16-13-32(9-10-33(16)26(34)29-17(2)19-7-6-8-20(11-19)35-5)25-24-22(27-15-28-25)12-23(36-24)21-14-31(4)30-18(21)3/h6-8,11-12,14-17H,9-10,13H2,1-5H3,(H,29,34)/t16-,17+/m1/s1.
What are the key properties of (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 73388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).