tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C53H56F2N14O2S2 — CID 159108921

IUPACtert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCC(CC1=Nc2ccccc2C1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.CC(CC1=Nc2ccccc2C1)NCCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C29H32FN7O2S.C24H24FN7S/c1-18(14-20-15-19-8-5-6-10-22(19)35-20)37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-16-23-21(30)9-7-12-31-23;1-15(11-17-12-16-5-2-3-7-19(16)31-17)26-10-8-21-32-22-23(29-14-30-24(22)33-21)28-13-20-18(25)6-4-9-27-20/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34);2-7,9,14-15,26H,8,10-13H2,1H3,(H,28,29,30)
InChIKeyKEFUATAPXZCDEG-UHFFFAOYSA-N
MW1023.26 g/mol
LogP10.59
Rot. Bonds18

About tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 159108921) has the molecular formula C53H56F2N14O2S2 and a molecular weight of 1023.26 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Nametert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID159108921
Molecular FormulaC53H56F2N14O2S2
Molecular Weight1023.26 g/mol
Exact Mass1022.41
IUPAC Nametert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCC(CC1=Nc2ccccc2C1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.CC(CC1=Nc2ccccc2C1)NCCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C29H32FN7O2S.C24H24FN7S/c1-18(14-20-15-19-8-5-6-10-22(19)35-20)37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-16-23-21(30)9-7-12-31-23;1-15(11-17-12-16-5-2-3-7-19(16)31-17)26-10-8-21-32-22-23(29-14-30-24(22)33-21)28-13-20-18(25)6-4-9-27-20/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34);2-7,9,14-15,26H,8,10-13H2,1H3,(H,28,29,30)
InChIKeyKEFUATAPXZCDEG-UHFFFAOYSA-N
XLogP10.59
TPSA193.47 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.26
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine with MolForge

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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
US20230303553, Example 26
CID 169073887
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
US11685744, Example 118
CID 164709796
US20230303553, Example 3
CID 169073921
US20230303553, Example 20
CID 169073848
US20230303553, Example 14
CID 169073883
US20230303553, Example 24
CID 169073891
US20230303553, Example 52
CID 169073914
Tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 171348341
US20230303553, Example 40
CID 169073849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 159108921) is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CC(CC1=Nc2ccccc2C1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.CC(CC1=Nc2ccccc2C1)NCCc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is KEFUATAPXZCDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S.C24H24FN7S/c1-18(14-20-15-19-8-5-6-10-22(19)35-20)37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-16-23-21(30)9-7-12-31-23;1-15(11-17-12-16-5-2-3-7-19(16)31-17)26-10-8-21-32-22-23(29-14-30-24(22)33-21)28-13-20-18(25)6-4-9-27-20/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34);2-7,9,14-15,26H,8,10-13H2,1H3,(H,28,29,30).
What are the key properties of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 1023.26 g/mol, XLogP of 10.59, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[1-(3H-indol-2-yl)propan-2-ylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 159108921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).