[(2R,6S)-2,6-dimethylmorpholin-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

C42H41N11O4S2 — CID 157332149

IUPAC[(2R,6S)-2,6-dimethylmorpholin-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
SMILESC[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)C[C@H](C)O1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1
InChIInChI=1S/C24H26N6O2S.C18H15N5O2S/c1-13-10-30(11-14(2)32-13)24(31)15-3-4-18-19(5-15)33-23-21(18)22(27-12-28-23)29-20-6-16-7-25-8-17(16)9-26-20;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/h6-7,9,12-15H,3-5,8,10-11H2,1-2H3,(H,26,27,28,29);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-,14+,15-;9-/m00/s1
InChIKeyBFKJOWIAONBSST-MCUHISNISA-N
MW828.00 g/mol
LogP6.45
Rot. Bonds6

About [(2R,6S)-2,6-dimethylmorpholin-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

[(2R,6S)-2,6-dimethylmorpholin-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 157332149) has the molecular formula C42H41N11O4S2 and a molecular weight of 828.00 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-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 Name[(2R,6S)-2,6-dimethylmorpholin-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 CID157332149
Molecular FormulaC42H41N11O4S2
Molecular Weight828.00 g/mol
Exact Mass827.28
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-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
SMILESC[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)C[C@H](C)O1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1
InChIInChI=1S/C24H26N6O2S.C18H15N5O2S/c1-13-10-30(11-14(2)32-13)24(31)15-3-4-18-19(5-15)33-23-21(18)22(27-12-28-23)29-20-6-16-7-25-8-17(16)9-26-20;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/h6-7,9,12-15H,3-5,8,10-11H2,1-2H3,(H,26,27,28,29);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-,14+,15-;9-/m00/s1
InChIKeyBFKJOWIAONBSST-MCUHISNISA-N
XLogP6.45
TPSA192.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.00
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [(2R,6S)-2,6-dimethylmorpholin-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 [(2R,6S)-2,6-dimethylmorpholin-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 [(2R,6S)-2,6-dimethylmorpholin-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 157332149) is [(2R,6S)-2,6-dimethylmorpholin-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 [(2R,6S)-2,6-dimethylmorpholin-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 [(2R,6S)-2,6-dimethylmorpholin-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 C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)C[C@H](C)O1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-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 BFKJOWIAONBSST-MCUHISNISA-N. The full InChI is InChI=1S/C24H26N6O2S.C18H15N5O2S/c1-13-10-30(11-14(2)32-13)24(31)15-3-4-18-19(5-15)33-23-21(18)22(27-12-28-23)29-20-6-16-7-25-8-17(16)9-26-20;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/h6-7,9,12-15H,3-5,8,10-11H2,1-2H3,(H,26,27,28,29);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-,14+,15-;9-/m00/s1.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-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?
[(2R,6S)-2,6-dimethylmorpholin-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 828.00 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-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 157332149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).