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

C19H21ClN6O2S — CID 137366447

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CN(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C19H21ClN6O2S/c1-11-5-15-14(18(23-10-22-15)12-7-25(8-12)29(2,27)28)9-26(11)16-6-17(20)24-19-13(16)3-4-21-19/h3-4,6,10-12H,5,7-9H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKeyAWYQSVRUENXTPN-LLVKDONJSA-N
MW432.94 g/mol
LogP2.32
Rot. Bonds3

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366447) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366447
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CN(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C19H21ClN6O2S/c1-11-5-15-14(18(23-10-22-15)12-7-25(8-12)29(2,27)28)9-26(11)16-6-17(20)24-19-13(16)3-4-21-19/h3-4,6,10-12H,5,7-9H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKeyAWYQSVRUENXTPN-LLVKDONJSA-N
XLogP2.32
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 52.32
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-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366447) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(C3CN(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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is AWYQSVRUENXTPN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-11-5-15-14(18(23-10-22-15)12-7-25(8-12)29(2,27)28)9-26(11)16-6-17(20)24-19-13(16)3-4-21-19/h3-4,6,10-12H,5,7-9H2,1-2H3,(H,21,24)/t11-/m1/s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 432.94 g/mol, XLogP of 2.32, 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-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).