2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid

C22H23N7O3S — CID 134587569

IUPAC2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid
SMILESCN(CCNC(=O)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C22H23N7O3S/c1-28(9-7-23-22(31)32)21(30)13-2-3-16-17(10-13)33-20-18(16)19(24-12-25-20)27-14-5-8-29-15(11-14)4-6-26-29/h4-6,8,11-13,23H,2-3,7,9-10H2,1H3,(H,31,32)(H,24,25,27)/t13-/m0/s1
InChIKeyLCGHFSYVOJTYHE-ZDUSSCGKSA-N
MW465.54 g/mol
LogP2.91
Rot. Bonds6

About 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid

2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid (PubChem CID 134587569) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid
PubChem CID134587569
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid
SMILESCN(CCNC(=O)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C22H23N7O3S/c1-28(9-7-23-22(31)32)21(30)13-2-3-16-17(10-13)33-20-18(16)19(24-12-25-20)27-14-5-8-29-15(11-14)4-6-26-29/h4-6,8,11-13,23H,2-3,7,9-10H2,1H3,(H,31,32)(H,24,25,27)/t13-/m0/s1
InChIKeyLCGHFSYVOJTYHE-ZDUSSCGKSA-N
XLogP2.91
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid with MolForge

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Related Compounds

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
(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
[(3S,5R)-3,5-dimethylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 121414489
3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 121414617
1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
CID 121414548
(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
[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161039112
N-[2-(dimethylamino)-2-oxoethyl]-4-(3,4-dimethylanilino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123603063
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid (CID 134587569) is 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid is CN(CCNC(=O)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid?
The InChIKey is LCGHFSYVOJTYHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-28(9-7-23-22(31)32)21(30)13-2-3-16-17(10-13)33-20-18(16)19(24-12-25-20)27-14-5-8-29-15(11-14)4-6-26-29/h4-6,8,11-13,23H,2-3,7,9-10H2,1H3,(H,31,32)(H,24,25,27)/t13-/m0/s1.
What are the key properties of 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid?
2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid has a molecular weight of 465.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid is sourced from PubChem (CID 134587569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).