(7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C22H24N6O2S — CID 121414458

IUPAC(7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4OC)c23)C1
InChIInChI=1S/C22H24N6O2S/c1-4-27(2)22(29)13-5-6-15-18(9-13)31-21-19(15)20(23-12-24-21)26-16-10-14-7-8-25-28(14)11-17(16)30-3/h7-8,10-13H,4-6,9H2,1-3H3,(H,23,24,26)/t13-/m0/s1
InChIKeyDPMVIICLHDHFSX-ZDUSSCGKSA-N
MW436.54 g/mol
LogP3.67
Rot. Bonds5

About (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414458) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414458
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name(7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4OC)c23)C1
InChIInChI=1S/C22H24N6O2S/c1-4-27(2)22(29)13-5-6-15-18(9-13)31-21-19(15)20(23-12-24-21)26-16-10-14-7-8-25-28(14)11-17(16)30-3/h7-8,10-13H,4-6,9H2,1-3H3,(H,23,24,26)/t13-/m0/s1
InChIKeyDPMVIICLHDHFSX-ZDUSSCGKSA-N
XLogP3.67
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414458) is (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4OC)c23)C1.
What is the InChIKey of (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is DPMVIICLHDHFSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-4-27(2)22(29)13-5-6-15-18(9-13)31-21-19(15)20(23-12-24-21)26-16-10-14-7-8-25-28(14)11-17(16)30-3/h7-8,10-13H,4-6,9H2,1-3H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).