[(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C21H22N6OS — CID 142498378

IUPAC[(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc2c(Nc3cn(-c4ccccc4)cn3)nc(N3CCC[C@H]3CO)nc2s1
InChIInChI=1S/C21H22N6OS/c1-14-10-17-19(23-18-11-26(13-22-18)15-6-3-2-4-7-15)24-21(25-20(17)29-14)27-9-5-8-16(27)12-28/h2-4,6-7,10-11,13,16,28H,5,8-9,12H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyVOTHOJSQRMNIKS-INIZCTEOSA-N
MW406.52 g/mol
LogP3.89
Rot. Bonds5

About [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498378) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498378
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name[(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc2c(Nc3cn(-c4ccccc4)cn3)nc(N3CCC[C@H]3CO)nc2s1
InChIInChI=1S/C21H22N6OS/c1-14-10-17-19(23-18-11-26(13-22-18)15-6-3-2-4-7-15)24-21(25-20(17)29-14)27-9-5-8-16(27)12-28/h2-4,6-7,10-11,13,16,28H,5,8-9,12H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyVOTHOJSQRMNIKS-INIZCTEOSA-N
XLogP3.89
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 142498378) is [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is Cc1cc2c(Nc3cn(-c4ccccc4)cn3)nc(N3CCC[C@H]3CO)nc2s1.
What is the InChIKey of [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is VOTHOJSQRMNIKS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-10-17-19(23-18-11-26(13-22-18)15-6-3-2-4-7-15)24-21(25-20(17)29-14)27-9-5-8-16(27)12-28/h2-4,6-7,10-11,13,16,28H,5,8-9,12H2,1H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 406.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).