tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C29H32F2N8O2S — CID 170725942

IUPACtert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCc1cccnc1-c1nc2cc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)C4)nc(N4CCC(F)(F)C4)n3)ncc2s1
InChIInChI=1S/C29H32F2N8O2S/c1-17-6-5-9-32-24(17)25-34-20-13-22(33-14-21(20)42-25)36-23-12-19(35-26(37-23)39-11-8-29(30,31)16-39)18-7-10-38(15-18)27(40)41-28(2,3)4/h5-6,9,12-14,18H,7-8,10-11,15-16H2,1-4H3,(H,33,35,36,37)
InChIKeyXRDZTDUNAZTALJ-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 170725942) has the molecular formula C29H32F2N8O2S and a molecular weight of 594.69 g/mol. Its IUPAC name is tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID170725942
Molecular FormulaC29H32F2N8O2S
Molecular Weight594.69 g/mol
Exact Mass594.23
IUPAC Nametert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCc1cccnc1-c1nc2cc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)C4)nc(N4CCC(F)(F)C4)n3)ncc2s1
InChIInChI=1S/C29H32F2N8O2S/c1-17-6-5-9-32-24(17)25-34-20-13-22(33-14-21(20)42-25)36-23-12-19(35-26(37-23)39-11-8-29(30,31)16-39)18-7-10-38(15-18)27(40)41-28(2,3)4/h5-6,9,12-14,18H,7-8,10-11,15-16H2,1-4H3,(H,33,35,36,37)
InChIKeyXRDZTDUNAZTALJ-UHFFFAOYSA-N
XLogP6.17
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide
CID 46916382
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 168269369
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 168270807
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[4-(2-methoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 168273430
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[3,2-c]pyridin-1-ylethanone
CID 168273685
US20230303553, Example 26
CID 169073887
4-(1-(5-(4-Amino-6-methyl-1,3,5-triazin-2-YL)-6-(benzo[D]thiazol-5-ylamino)pyridin-3-YL)ethyl)-N,N-dimethylpiperazine-1-carboxamide
CID 59548412
tert-butyl 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68170003
tert-butyl 3-[[(2S)-2-amino-3-phenylpropyl]amino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 89596308
US9434719, 428 as TFA salt
CID 90452083
US9434719, 392 as TFA salt
CID 90454341
US11685744, Example 118
CID 164709796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 170725942) is tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is Cc1cccnc1-c1nc2cc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)C4)nc(N4CCC(F)(F)C4)n3)ncc2s1.
What is the InChIKey of tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is XRDZTDUNAZTALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2S/c1-17-6-5-9-32-24(17)25-34-20-13-22(33-14-21(20)42-25)36-23-12-19(35-26(37-23)39-11-8-29(30,31)16-39)18-7-10-38(15-18)27(40)41-28(2,3)4/h5-6,9,12-14,18H,7-8,10-11,15-16H2,1-4H3,(H,33,35,36,37).
What are the key properties of tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170725942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).