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

C21H25ClN6O2S — CID 137366328

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(N3CCCC(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H25ClN6O2S/c1-13-8-17-16(11-28(13)18-9-19(22)26-20-15(18)5-6-23-20)21(25-12-24-17)27-7-3-4-14(10-27)31(2,29)30/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14?/m1/s1
InChIKeyQIOHFPGOWNSPLM-KWCCSABGSA-N
MW460.99 g/mol
LogP2.97
Rot. Bonds3

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366328) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366328
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(N3CCCC(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H25ClN6O2S/c1-13-8-17-16(11-28(13)18-9-19(22)26-20-15(18)5-6-23-20)21(25-12-24-17)27-7-3-4-14(10-27)31(2,29)30/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14?/m1/s1
InChIKeyQIOHFPGOWNSPLM-KWCCSABGSA-N
XLogP2.97
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366328) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(N3CCCC(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-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is QIOHFPGOWNSPLM-KWCCSABGSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-13-8-17-16(11-28(13)18-9-19(22)26-20-15(18)5-6-23-20)21(25-12-24-17)27-7-3-4-14(10-27)31(2,29)30/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14?/m1/s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylpiperidin-1-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-(3-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 460.99 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylsulfonylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).