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

C23H25ClN6O2S — CID 176866781

IUPAC(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1c(N2C3CC(c4ncc(Cl)cn4)CC2C3)nc2c(c1NC1(CO)CCC1)[S@](=O)CC2
InChIInChI=1S/C23H25ClN6O2S/c24-14-10-26-21(27-11-14)13-6-15-8-16(7-13)30(15)22-17(9-25)19(29-23(12-31)3-1-4-23)20-18(28-22)2-5-33(20)32/h10-11,13,15-16,31H,1-8,12H2,(H,28,29)/t13?,15?,16?,33-/m1/s1
InChIKeyTYEREPYNLCOPDV-YOYMFQLFSA-N
MW485.01 g/mol
LogP2.91
Rot. Bonds5

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

(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 176866781) has the molecular formula C23H25ClN6O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
PubChem CID176866781
Molecular FormulaC23H25ClN6O2S
Molecular Weight485.01 g/mol
Exact Mass484.14
IUPAC Name(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1c(N2C3CC(c4ncc(Cl)cn4)CC2C3)nc2c(c1NC1(CO)CCC1)[S@](=O)CC2
InChIInChI=1S/C23H25ClN6O2S/c24-14-10-26-21(27-11-14)13-6-15-8-16(7-13)30(15)22-17(9-25)19(29-23(12-31)3-1-4-23)20-18(28-22)2-5-33(20)32/h10-11,13,15-16,31H,1-8,12H2,(H,28,29)/t13?,15?,16?,33-/m1/s1
InChIKeyTYEREPYNLCOPDV-YOYMFQLFSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[2,3-c]pyridine-4-carbonitrile
CID 176869095
(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
(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176867548
(1R)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176869154
(1S)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868660
5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176866945
(1S)-5-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868451
[1-[[(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867384
[1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869220
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867014
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868395

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (CID 176866781) is (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is N#Cc1c(N2C3CC(c4ncc(Cl)cn4)CC2C3)nc2c(c1NC1(CO)CCC1)[S@](=O)CC2.
What is the InChIKey of (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is TYEREPYNLCOPDV-YOYMFQLFSA-N. The full InChI is InChI=1S/C23H25ClN6O2S/c24-14-10-26-21(27-11-14)13-6-15-8-16(7-13)30(15)22-17(9-25)19(29-23(12-31)3-1-4-23)20-18(28-22)2-5-33(20)32/h10-11,13,15-16,31H,1-8,12H2,(H,28,29)/t13?,15?,16?,33-/m1/s1.
What are the key properties of (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-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 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 176866781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).