[1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C21H22N6OS — CID 137363600

IUPAC[1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCc1csc2c(Nc3cn(-c4ccccc4)cn3)nc(N3CCCC3CO)nc12
InChIInChI=1S/C21H22N6OS/c1-14-12-29-19-18(14)24-21(27-9-5-8-16(27)11-28)25-20(19)23-17-10-26(13-22-17)15-6-3-2-4-7-15/h2-4,6-7,10,12-13,16,28H,5,8-9,11H2,1H3,(H,23,24,25)
InChIKeyMDWXBIGHYIPQBS-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.89
Rot. Bonds5

About [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363600) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363600
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name[1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCc1csc2c(Nc3cn(-c4ccccc4)cn3)nc(N3CCCC3CO)nc12
InChIInChI=1S/C21H22N6OS/c1-14-12-29-19-18(14)24-21(27-9-5-8-16(27)11-28)25-20(19)23-17-10-26(13-22-17)15-6-3-2-4-7-15/h2-4,6-7,10,12-13,16,28H,5,8-9,11H2,1H3,(H,23,24,25)
InChIKeyMDWXBIGHYIPQBS-UHFFFAOYSA-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 [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 137363600) is [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is Cc1csc2c(Nc3cn(-c4ccccc4)cn3)nc(N3CCCC3CO)nc12.
What is the InChIKey of [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is MDWXBIGHYIPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-12-29-19-18(14)24-21(27-9-5-8-16(27)11-28)25-20(19)23-17-10-26(13-22-17)15-6-3-2-4-7-15/h2-4,6-7,10,12-13,16,28H,5,8-9,11H2,1H3,(H,23,24,25).
What are the key properties of [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-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 [1-[7-methyl-4-[(1-phenylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).