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

C23H27N7OS — CID 121414401

IUPAC(7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)CCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C23H27N7OS/c1-28(2)10-11-29(3)23(31)15-4-5-18-19(12-15)32-22-20(18)21(24-14-25-22)27-16-7-9-30-17(13-16)6-8-26-30/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,25,27)/t15-/m0/s1
InChIKeySTOQQLPSNHSISE-HNNXBMFYSA-N
MW449.58 g/mol
LogP3.21
Rot. Bonds6

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

(7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414401) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414401
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name(7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)CCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C23H27N7OS/c1-28(2)10-11-29(3)23(31)15-4-5-18-19(12-15)32-22-20(18)21(24-14-25-22)27-16-7-9-30-17(13-16)6-8-26-30/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,25,27)/t15-/m0/s1
InChIKeySTOQQLPSNHSISE-HNNXBMFYSA-N
XLogP3.21
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414401) is (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)CCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is STOQQLPSNHSISE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-28(2)10-11-29(3)23(31)15-4-5-18-19(12-15)32-22-20(18)21(24-14-25-22)27-16-7-9-30-17(13-16)6-8-26-30/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[2-(dimethylamino)ethyl]-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).