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

C20H23ClN6O2S — CID 137366575

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(N3CC[C@H](S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C20H23ClN6O2S/c1-12-7-16-15(10-27(12)17-8-18(21)25-19-14(17)3-5-22-19)20(24-11-23-16)26-6-4-13(9-26)30(2,28)29/h3,5,8,11-13H,4,6-7,9-10H2,1-2H3,(H,22,25)/t12-,13+/m1/s1
InChIKeyOZUOSKSLWGOPHF-OLZOCXBDSA-N
MW446.96 g/mol
LogP2.58
Rot. Bonds3

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366575) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366575
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(N3CC[C@H](S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C20H23ClN6O2S/c1-12-7-16-15(10-27(12)17-8-18(21)25-19-14(17)3-5-22-19)20(24-11-23-16)26-6-4-13(9-26)30(2,28)29/h3,5,8,11-13H,4,6-7,9-10H2,1-2H3,(H,22,25)/t12-,13+/m1/s1
InChIKeyOZUOSKSLWGOPHF-OLZOCXBDSA-N
XLogP2.58
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(3S)-3-methylsulfonylpyrrolidin-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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366575) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-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-[(3S)-3-methylsulfonylpyrrolidin-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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(N3CC[C@H](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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is OZUOSKSLWGOPHF-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-12-7-16-15(10-27(12)17-8-18(21)25-19-14(17)3-5-22-19)20(24-11-23-16)26-6-4-13(9-26)30(2,28)29/h3,5,8,11-13H,4,6-7,9-10H2,1-2H3,(H,22,25)/t12-,13+/m1/s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 446.96 g/mol, XLogP of 2.58, 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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).