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

C20H22ClN5O2S — CID 137366426

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CC(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C20H22ClN5O2S/c1-11-5-16-15(19(24-10-23-16)12-6-13(7-12)29(2,27)28)9-26(11)17-8-18(21)25-20-14(17)3-4-22-20/h3-4,8,10-13H,5-7,9H2,1-2H3,(H,22,25)/t11-,12?,13?/m1/s1
InChIKeyGYHRLLMDSDZOSX-PNESKVBLSA-N
MW431.95 g/mol
LogP3.25
Rot. Bonds3

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

(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366426) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366426
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CC(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C20H22ClN5O2S/c1-11-5-16-15(19(24-10-23-16)12-6-13(7-12)29(2,27)28)9-26(11)17-8-18(21)25-20-14(17)3-4-22-20/h3-4,8,10-13H,5-7,9H2,1-2H3,(H,22,25)/t11-,12?,13?/m1/s1
InChIKeyGYHRLLMDSDZOSX-PNESKVBLSA-N
XLogP3.25
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.25
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-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366426) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(C3CC(S(C)(=O)=O)C3)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-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GYHRLLMDSDZOSX-PNESKVBLSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-11-5-16-15(19(24-10-23-16)12-6-13(7-12)29(2,27)28)9-26(11)17-8-18(21)25-20-14(17)3-4-22-20/h3-4,8,10-13H,5-7,9H2,1-2H3,(H,22,25)/t11-,12?,13?/m1/s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 431.95 g/mol, XLogP of 3.25, 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-(3-methylsulfonylcyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).