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

C23H25ClN6O2S — CID 121414588

IUPAC(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CC(C)(C)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C23H25ClN6O2S/c1-23(2,32)11-29(3)22(31)13-4-5-15-18(8-13)33-21-19(15)20(25-12-26-21)28-17-9-14-6-7-27-30(14)10-16(17)24/h6-7,9-10,12-13,32H,4-5,8,11H2,1-3H3,(H,25,26,28)/t13-/m0/s1
InChIKeyAAQDXMDXLGAFLG-ZDUSSCGKSA-N
MW485.01 g/mol
LogP4.07
Rot. Bonds5

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

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414588) has the molecular formula C23H25ClN6O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414588
Molecular FormulaC23H25ClN6O2S
Molecular Weight485.01 g/mol
Exact Mass484.14
IUPAC Name(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CC(C)(C)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C23H25ClN6O2S/c1-23(2,32)11-29(3)22(31)13-4-5-15-18(8-13)33-21-19(15)20(25-12-26-21)28-17-9-14-6-7-27-30(14)10-16(17)24/h6-7,9-10,12-13,32H,4-5,8,11H2,1-3H3,(H,25,26,28)/t13-/m0/s1
InChIKeyAAQDXMDXLGAFLG-ZDUSSCGKSA-N
XLogP4.07
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(7S)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 160839631
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414391
ethyl (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 134598846
(7S)-N-[2-(dimethylamino)-2-oxoethyl]-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 121414426
[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 134604845
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 158721599
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 162090944
(7S)-N-(2,2-difluoroethyl)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414525
N-[(2R)-2-methoxypropyl]-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 153281138
(7S)-N-[(2S)-2-methoxypropyl]-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 121414562
(7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414561
N,N-dimethyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414486

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414588) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CC(C)(C)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.
What is the InChIKey of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is AAQDXMDXLGAFLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25ClN6O2S/c1-23(2,32)11-29(3)22(31)13-4-5-15-18(8-13)33-21-19(15)20(25-12-26-21)28-17-9-14-6-7-27-30(14)10-16(17)24/h6-7,9-10,12-13,32H,4-5,8,11H2,1-3H3,(H,25,26,28)/t13-/m0/s1.
What are the key properties of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).