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

C19H23N5O4S — CID 127043299

IUPAC[(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H23N5O4S/c1-26-13-7-11(8-14(27-2)16(13)28-3)22-19-23-15-17(20-10-21-18(15)29-19)24-6-4-5-12(24)9-25/h7-8,10,12,25H,4-6,9H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyFCQRAGAWNCOGCD-LBPRGKRZSA-N
MW417.49 g/mol
LogP2.82
Rot. Bonds7

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

[(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol (PubChem CID 127043299) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
PubChem CID127043299
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name[(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H23N5O4S/c1-26-13-7-11(8-14(27-2)16(13)28-3)22-19-23-15-17(20-10-21-18(15)29-19)24-6-4-5-12(24)9-25/h7-8,10,12,25H,4-6,9H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyFCQRAGAWNCOGCD-LBPRGKRZSA-N
XLogP2.82
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol (CID 127043299) is [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol is COc1cc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FCQRAGAWNCOGCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-26-13-7-11(8-14(27-2)16(13)28-3)22-19-23-15-17(20-10-21-18(15)29-19)24-6-4-5-12(24)9-25/h7-8,10,12,25H,4-6,9H2,1-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol has a molecular weight of 417.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127043299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).