[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C23H24N6O2S — CID 160924959

IUPAC[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C23H24N6O2S/c1-13-11-31-5-4-29(13)23(30)14-2-3-17-19(7-14)32-22-20(17)21(26-12-27-22)28-16-6-15-8-24-10-18(15)25-9-16/h6,8-9,12-14H,2-5,7,10-11H2,1H3,(H,26,27,28)/t13-,14-/m0/s1
InChIKeyBFRRJPAAEPIDTP-KBPBESRZSA-N
MW448.55 g/mol
LogP3.11
Rot. Bonds3

About [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 160924959) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID160924959
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C23H24N6O2S/c1-13-11-31-5-4-29(13)23(30)14-2-3-17-19(7-14)32-22-20(17)21(26-12-27-22)28-16-6-15-8-24-10-18(15)25-9-16/h6,8-9,12-14H,2-5,7,10-11H2,1H3,(H,26,27,28)/t13-,14-/m0/s1
InChIKeyBFRRJPAAEPIDTP-KBPBESRZSA-N
XLogP3.11
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118554302
[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone
CID 123786190
[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 158824684
[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 118554260
[(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159685998
[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118095925
ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159366145
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 162102482
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 149053115

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 160924959) is [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is C[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1.
What is the InChIKey of [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is BFRRJPAAEPIDTP-KBPBESRZSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-13-11-31-5-4-29(13)23(30)14-2-3-17-19(7-14)32-22-20(17)21(26-12-27-22)28-16-6-15-8-24-10-18(15)25-9-16/h6,8-9,12-14H,2-5,7,10-11H2,1H3,(H,26,27,28)/t13-,14-/m0/s1.
What are the key properties of [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 160924959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).