(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C24H28ClN5O2S — CID 160849625

IUPAC(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)c2CN1c1cc(Cl)nc2c1C=CC2
InChIInChI=1S/C24H28ClN5O2S/c1-14-8-21-19(12-29(14)22-11-23(25)28-20-5-3-4-18(20)22)24(27-13-26-21)15-9-16-6-7-17(10-15)30(16)33(2,31)32/h3-4,11,13-17H,5-10,12H2,1-2H3/t14-,15?,16-,17+/m1/s1
InChIKeyUYLIXCFVUZIHFS-MGNMYUMUSA-N
MW486.04 g/mol
LogP3.72
Rot. Bonds3

About (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 160849625) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID160849625
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC Name(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)c2CN1c1cc(Cl)nc2c1C=CC2
InChIInChI=1S/C24H28ClN5O2S/c1-14-8-21-19(12-29(14)22-11-23(25)28-20-5-3-4-18(20)22)24(27-13-26-21)15-9-16-6-7-17(10-15)30(16)33(2,31)32/h3-4,11,13-17H,5-10,12H2,1-2H3/t14-,15?,16-,17+/m1/s1
InChIKeyUYLIXCFVUZIHFS-MGNMYUMUSA-N
XLogP3.72
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 160849625) is (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(C3C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)c2CN1c1cc(Cl)nc2c1C=CC2.
What is the InChIKey of (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is UYLIXCFVUZIHFS-MGNMYUMUSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-14-8-21-19(12-29(14)22-11-23(25)28-20-5-3-4-18(20)22)24(27-13-26-21)15-9-16-6-7-17(10-15)30(16)33(2,31)32/h3-4,11,13-17H,5-10,12H2,1-2H3/t14-,15?,16-,17+/m1/s1.
What are the key properties of (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 486.04 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 160849625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).