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

C20H24ClN7O2S — CID 137366358

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(N3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C20H24ClN7O2S/c1-13-9-16-15(11-28(13)17-10-18(21)25-19-14(17)3-4-22-19)20(24-12-23-16)26-5-7-27(8-6-26)31(2,29)30/h3-4,10,12-13H,5-9,11H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyGOOUTQHVHBHUQM-CYBMUJFWSA-N
MW461.98 g/mol
LogP2.04
Rot. Bonds3

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366358) has the molecular formula C20H24ClN7O2S and a molecular weight of 461.98 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366358
Molecular FormulaC20H24ClN7O2S
Molecular Weight461.98 g/mol
Exact Mass461.14
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(N3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C20H24ClN7O2S/c1-13-9-16-15(11-28(13)17-10-18(21)25-19-14(17)3-4-22-19)20(24-12-23-16)26-5-7-27(8-6-26)31(2,29)30/h3-4,10,12-13H,5-9,11H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyGOOUTQHVHBHUQM-CYBMUJFWSA-N
XLogP2.04
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 52.04
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-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366358) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(N3CCN(S(C)(=O)=O)CC3)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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GOOUTQHVHBHUQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN7O2S/c1-13-9-16-15(11-28(13)17-10-18(21)25-19-14(17)3-4-22-19)20(24-12-23-16)26-5-7-27(8-6-26)31(2,29)30/h3-4,10,12-13H,5-9,11H2,1-2H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(4-methylsulfonylpiperazin-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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 461.98 g/mol, XLogP of 2.04, 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-(4-methylsulfonylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).