tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C31H36N8O2S — CID 171430594

IUPACtert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1cc(Nc2cc3nc(-c4cccc5c4CCCN5C(=O)OC(C)(C)C)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3C)n1
InChIInChI=1S/C31H36N8O2S/c1-18-12-27(36-29(33-18)39-17-19-13-20(39)16-37(19)5)35-26-14-23-25(15-32-26)42-28(34-23)22-8-6-10-24-21(22)9-7-11-38(24)30(40)41-31(2,3)4/h6,8,10,12,14-15,19-20H,7,9,11,13,16-17H2,1-5H3,(H,32,33,35,36)/t19-,20-/m0/s1
InChIKeyGSLWSWBKKKYBOR-PMACEKPBSA-N
MW584.75 g/mol
LogP5.78
Rot. Bonds4

About tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 171430594) has the molecular formula C31H36N8O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID171430594
Molecular FormulaC31H36N8O2S
Molecular Weight584.75 g/mol
Exact Mass584.27
IUPAC Nametert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1cc(Nc2cc3nc(-c4cccc5c4CCCN5C(=O)OC(C)(C)C)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3C)n1
InChIInChI=1S/C31H36N8O2S/c1-18-12-27(36-29(33-18)39-17-19-13-20(39)16-37(19)5)35-26-14-23-25(15-32-26)42-28(34-23)22-8-6-10-24-21(22)9-7-11-38(24)30(40)41-31(2,3)4/h6,8,10,12,14-15,19-20H,7,9,11,13,16-17H2,1-5H3,(H,32,33,35,36)/t19-,20-/m0/s1
InChIKeyGSLWSWBKKKYBOR-PMACEKPBSA-N
XLogP5.78
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 171430594) is tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is Cc1cc(Nc2cc3nc(-c4cccc5c4CCCN5C(=O)OC(C)(C)C)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3C)n1.
What is the InChIKey of tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GSLWSWBKKKYBOR-PMACEKPBSA-N. The full InChI is InChI=1S/C31H36N8O2S/c1-18-12-27(36-29(33-18)39-17-19-13-20(39)16-37(19)5)35-26-14-23-25(15-32-26)42-28(34-23)22-8-6-10-24-21(22)9-7-11-38(24)30(40)41-31(2,3)4/h6,8,10,12,14-15,19-20H,7,9,11,13,16-17H2,1-5H3,(H,32,33,35,36)/t19-,20-/m0/s1.
What are the key properties of tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-[[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 171430594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).