(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H27ClN6O2S — CID 137366512

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CC4CCC3CN4S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C23H27ClN6O2S/c1-13-7-19-18(11-29(13)20-9-21(24)28-23-16(20)5-6-25-23)22(27-12-26-19)17-8-15-4-3-14(17)10-30(15)33(2,31)32/h5-6,9,12-15,17H,3-4,7-8,10-11H2,1-2H3,(H,25,28)/t13-,14?,15?,17?/m1/s1
InChIKeyGTZRRSNRCWUHGP-HOUHCIJLSA-N
MW487.03 g/mol
LogP3.48
Rot. Bonds3

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366512) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366512
Molecular FormulaC23H27ClN6O2S
Molecular Weight487.03 g/mol
Exact Mass486.16
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CC4CCC3CN4S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C23H27ClN6O2S/c1-13-7-19-18(11-29(13)20-9-21(24)28-23-16(20)5-6-25-23)22(27-12-26-19)17-8-15-4-3-14(17)10-30(15)33(2,31)32/h5-6,9,12-15,17H,3-4,7-8,10-11H2,1-2H3,(H,25,28)/t13-,14?,15?,17?/m1/s1
InChIKeyGTZRRSNRCWUHGP-HOUHCIJLSA-N
XLogP3.48
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366512) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(C3CC4CCC3CN4S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GTZRRSNRCWUHGP-HOUHCIJLSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c1-13-7-19-18(11-29(13)20-9-21(24)28-23-16(20)5-6-25-23)22(27-12-26-19)17-8-15-4-3-14(17)10-30(15)33(2,31)32/h5-6,9,12-15,17H,3-4,7-8,10-11H2,1-2H3,(H,25,28)/t13-,14?,15?,17?/m1/s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 487.03 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).