[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol

C17H19N5O2S — CID 127044795

IUPAC[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1
InChIInChI=1S/C17H19N5O2S/c1-24-13-6-4-11(5-7-13)20-17-21-14-15(18-10-19-16(14)25-17)22-8-2-3-12(22)9-23/h4-7,10,12,23H,2-3,8-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyUTPNFCKIISZMII-LBPRGKRZSA-N
MW357.44 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol (PubChem CID 127044795) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
PubChem CID127044795
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1
InChIInChI=1S/C17H19N5O2S/c1-24-13-6-4-11(5-7-13)20-17-21-14-15(18-10-19-16(14)25-17)22-8-2-3-12(22)9-23/h4-7,10,12,23H,2-3,8-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyUTPNFCKIISZMII-LBPRGKRZSA-N
XLogP2.80
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol (CID 127044795) is [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol is COc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1.
What is the InChIKey of [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UTPNFCKIISZMII-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-24-13-6-4-11(5-7-13)20-17-21-14-15(18-10-19-16(14)25-17)22-8-2-3-12(22)9-23/h4-7,10,12,23H,2-3,8-9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol has a molecular weight of 357.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127044795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).