morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C40H37N11O4S2 — CID 158171578

IUPACmorpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1)N1CCOCC1
InChIInChI=1S/C22H22N6O2S.C18H15N5O2S/c29-22(28-3-5-30-6-4-28)13-1-2-16-17(7-13)31-21-19(16)20(25-12-26-21)27-18-8-14-9-23-10-15(14)11-24-18;24-18(25)9-1-2-12-13(3-9)26-17-15(12)16(21-8-22-17)23-14-4-10-5-19-6-11(10)7-20-14/h8-9,11-13H,1-7,10H2,(H,24,25,26,27);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-;9-/m00/s1
InChIKeyFXNAMFMZBUEZCH-YSLLJANASA-N
MW799.94 g/mol
LogP5.68
Rot. Bonds6

About morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158171578) has the molecular formula C40H37N11O4S2 and a molecular weight of 799.94 g/mol. Its IUPAC name is morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Namemorpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID158171578
Molecular FormulaC40H37N11O4S2
Molecular Weight799.94 g/mol
Exact Mass799.25
IUPAC Namemorpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1)N1CCOCC1
InChIInChI=1S/C22H22N6O2S.C18H15N5O2S/c29-22(28-3-5-30-6-4-28)13-1-2-16-17(7-13)31-21-19(16)20(25-12-26-21)27-18-8-14-9-23-10-15(14)11-24-18;24-18(25)9-1-2-12-13(3-9)26-17-15(12)16(21-8-22-17)23-14-4-10-5-19-6-11(10)7-20-14/h8-9,11-13H,1-7,10H2,(H,24,25,26,27);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-;9-/m00/s1
InChIKeyFXNAMFMZBUEZCH-YSLLJANASA-N
XLogP5.68
TPSA192.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.94
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158171578) is morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is FXNAMFMZBUEZCH-YSLLJANASA-N. The full InChI is InChI=1S/C22H22N6O2S.C18H15N5O2S/c29-22(28-3-5-30-6-4-28)13-1-2-16-17(7-13)31-21-19(16)20(25-12-26-21)27-18-8-14-9-23-10-15(14)11-24-18;24-18(25)9-1-2-12-13(3-9)26-17-15(12)16(21-8-22-17)23-14-4-10-5-19-6-11(10)7-20-14/h8-9,11-13H,1-7,10H2,(H,24,25,26,27);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-;9-/m00/s1.
What are the key properties of morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 799.94 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158171578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).