cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone

C21H22N4O2S — CID 68792195

IUPACcyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone
SMILESCc1csc2ncnc(Nc3ccccc3OC3CCN(C(=O)C4CC4)C3)c12
InChIInChI=1S/C21H22N4O2S/c1-13-11-28-20-18(13)19(22-12-23-20)24-16-4-2-3-5-17(16)27-15-8-9-25(10-15)21(26)14-6-7-14/h2-5,11-12,14-15H,6-10H2,1H3,(H,22,23,24)
InChIKeyIMOJIDGGEBYKAA-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.13
Rot. Bonds5

About cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone

cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 68792195) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone
PubChem CID68792195
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Namecyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone
SMILESCc1csc2ncnc(Nc3ccccc3OC3CCN(C(=O)C4CC4)C3)c12
InChIInChI=1S/C21H22N4O2S/c1-13-11-28-20-18(13)19(22-12-23-20)24-16-4-2-3-5-17(16)27-15-8-9-25(10-15)21(26)14-6-7-14/h2-5,11-12,14-15H,6-10H2,1H3,(H,22,23,24)
InChIKeyIMOJIDGGEBYKAA-UHFFFAOYSA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone (CID 68792195) is cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone is Cc1csc2ncnc(Nc3ccccc3OC3CCN(C(=O)C4CC4)C3)c12.
What is the InChIKey of cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is IMOJIDGGEBYKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-11-28-20-18(13)19(22-12-23-20)24-16-4-2-3-5-17(16)27-15-8-9-25(10-15)21(26)14-6-7-14/h2-5,11-12,14-15H,6-10H2,1H3,(H,22,23,24).
What are the key properties of cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone?
cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 394.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68792195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).