(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile

C23H25ClN6O2S — CID 176868220

IUPAC(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1c(N2CC3CC(C2)C3c2ncc(Cl)cn2)nc2c(c1NC1(CO)CCC1)[S@@](=O)CC2
InChIInChI=1S/C23H25ClN6O2S/c24-15-8-26-21(27-9-15)18-13-6-14(18)11-30(10-13)22-16(7-25)19(29-23(12-31)3-1-4-23)20-17(28-22)2-5-33(20)32/h8-9,13-14,18,31H,1-6,10-12H2,(H,28,29)/t13?,14?,18?,33-/m0/s1
InChIKeyDZUVBJNPBAXZGD-CRYPRDRBSA-N
MW485.01 g/mol
LogP2.63
Rot. Bonds5

About (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile

(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 176868220) has the molecular formula C23H25ClN6O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
PubChem CID176868220
Molecular FormulaC23H25ClN6O2S
Molecular Weight485.01 g/mol
Exact Mass484.14
IUPAC Name(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1c(N2CC3CC(C2)C3c2ncc(Cl)cn2)nc2c(c1NC1(CO)CCC1)[S@@](=O)CC2
InChIInChI=1S/C23H25ClN6O2S/c24-15-8-26-21(27-9-15)18-13-6-14(18)11-30(10-13)22-16(7-25)19(29-23(12-31)3-1-4-23)20-17(28-22)2-5-33(20)32/h8-9,13-14,18,31H,1-6,10-12H2,(H,28,29)/t13?,14?,18?,33-/m0/s1
InChIKeyDZUVBJNPBAXZGD-CRYPRDRBSA-N
XLogP2.63
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (CID 176868220) is (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is N#Cc1c(N2CC3CC(C2)C3c2ncc(Cl)cn2)nc2c(c1NC1(CO)CCC1)[S@@](=O)CC2.
What is the InChIKey of (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is DZUVBJNPBAXZGD-CRYPRDRBSA-N. The full InChI is InChI=1S/C23H25ClN6O2S/c24-15-8-26-21(27-9-15)18-13-6-14(18)11-30(10-13)22-16(7-25)19(29-23(12-31)3-1-4-23)20-17(28-22)2-5-33(20)32/h8-9,13-14,18,31H,1-6,10-12H2,(H,28,29)/t13?,14?,18?,33-/m0/s1.
What are the key properties of (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 485.01 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 176868220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).