1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea

C22H27N5O3S — CID 53236130

IUPAC1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3sc(C(C)(C)O)cc3n2)cc1
InChIInChI=1S/C22H27N5O3S/c1-4-23-21(28)24-15-7-5-14(6-8-15)19-25-16-13-17(22(2,3)29)31-18(16)20(26-19)27-9-11-30-12-10-27/h5-8,13,29H,4,9-12H2,1-3H3,(H2,23,24,28)
InChIKeySZCIVAGLLOHSLG-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.56
Rot. Bonds5

About 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 53236130) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID53236130
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3sc(C(C)(C)O)cc3n2)cc1
InChIInChI=1S/C22H27N5O3S/c1-4-23-21(28)24-15-7-5-14(6-8-15)19-25-16-13-17(22(2,3)29)31-18(16)20(26-19)27-9-11-30-12-10-27/h5-8,13,29H,4,9-12H2,1-3H3,(H2,23,24,28)
InChIKeySZCIVAGLLOHSLG-UHFFFAOYSA-N
XLogP3.56
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 53236130) is 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3sc(C(C)(C)O)cc3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is SZCIVAGLLOHSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-23-21(28)24-15-7-5-14(6-8-15)19-25-16-13-17(22(2,3)29)31-18(16)20(26-19)27-9-11-30-12-10-27/h5-8,13,29H,4,9-12H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 441.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 53236130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).