4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine

C21H24N6O4S — CID 147361420

IUPAC4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine
SMILESC[C@@H]1COCCN1c1nc(-c2c(N)ncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1
InChIInChI=1S/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/t11-,12?,21?/m1/s1
InChIKeyDHIOKYYXEHMPFD-JRBJCYRMSA-N
MW456.53 g/mol
LogP1.62
Rot. Bonds3

About 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine

4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine (PubChem CID 147361420) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine.

Molecular Properties

Compound Name4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine
PubChem CID147361420
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine
SMILESC[C@@H]1COCCN1c1nc(-c2c(N)ncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1
InChIInChI=1S/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/t11-,12?,21?/m1/s1
InChIKeyDHIOKYYXEHMPFD-JRBJCYRMSA-N
XLogP1.62
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine?
The IUPAC name of 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine (CID 147361420) is 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine.
What is the SMILES notation for 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine?
The canonical SMILES for 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine is C[C@@H]1COCCN1c1nc(-c2c(N)ncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1.
What is the InChIKey of 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine?
The InChIKey is DHIOKYYXEHMPFD-JRBJCYRMSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/t11-,12?,21?/m1/s1.
What are the key properties of 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine?
4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine has a molecular weight of 456.53 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine is sourced from PubChem (CID 147361420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).