2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C29H33N9O2S — CID 171430533

IUPAC2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCc1cc(Nc2cc3nc(-c4ccnc(N5C[C@H]6COC[C@H]6C5)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCO)n1
InChIInChI=1S/C29H33N9O2S/c1-17-6-26(35-29(32-17)38-14-21-8-22(38)13-36(21)4-5-39)34-25-9-23-24(10-31-25)41-28(33-23)18-2-3-30-27(7-18)37-11-19-15-40-16-20(19)12-37/h2-3,6-7,9-10,19-22,39H,4-5,8,11-16H2,1H3,(H,31,32,34,35)/t19-,20+,21-,22-/m0/s1
InChIKeyQCLFUKINZXTDDX-LRSLUSHPSA-N
MW571.71 g/mol
LogP2.93
Rot. Bonds7

About 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 171430533) has the molecular formula C29H33N9O2S and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID171430533
Molecular FormulaC29H33N9O2S
Molecular Weight571.71 g/mol
Exact Mass571.25
IUPAC Name2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCc1cc(Nc2cc3nc(-c4ccnc(N5C[C@H]6COC[C@H]6C5)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCO)n1
InChIInChI=1S/C29H33N9O2S/c1-17-6-26(35-29(32-17)38-14-21-8-22(38)13-36(21)4-5-39)34-25-9-23-24(10-31-25)41-28(33-23)18-2-3-30-27(7-18)37-11-19-15-40-16-20(19)12-37/h2-3,6-7,9-10,19-22,39H,4-5,8,11-16H2,1H3,(H,31,32,34,35)/t19-,20+,21-,22-/m0/s1
InChIKeyQCLFUKINZXTDDX-LRSLUSHPSA-N
XLogP2.93
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 171430533) is 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is Cc1cc(Nc2cc3nc(-c4ccnc(N5C[C@H]6COC[C@H]6C5)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCO)n1.
What is the InChIKey of 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is QCLFUKINZXTDDX-LRSLUSHPSA-N. The full InChI is InChI=1S/C29H33N9O2S/c1-17-6-26(35-29(32-17)38-14-21-8-22(38)13-36(21)4-5-39)34-25-9-23-24(10-31-25)41-28(33-23)18-2-3-30-27(7-18)37-11-19-15-40-16-20(19)12-37/h2-3,6-7,9-10,19-22,39H,4-5,8,11-16H2,1H3,(H,31,32,34,35)/t19-,20+,21-,22-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 571.71 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 171430533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).