1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

C21H22FN5O2S — CID 46227600

IUPAC1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C21H22FN5O2S/c22-8-9-23-21(28)24-14-3-1-13(2-4-14)19-25-17-7-10-30-18(17)20(26-19)27-11-15-5-6-16(12-27)29-15/h1-4,7,10,15-16H,5-6,8-9,11-12H2,(H2,23,24,28)
InChIKeyRRNFUKFNHGBQEF-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 46227600) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID46227600
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C21H22FN5O2S/c22-8-9-23-21(28)24-14-3-1-13(2-4-14)19-25-17-7-10-30-18(17)20(26-19)27-11-15-5-6-16(12-27)29-15/h1-4,7,10,15-16H,5-6,8-9,11-12H2,(H2,23,24,28)
InChIKeyRRNFUKFNHGBQEF-UHFFFAOYSA-N
XLogP3.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 46227600) is 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
What is the InChIKey of 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is RRNFUKFNHGBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c22-8-9-23-21(28)24-14-3-1-13(2-4-14)19-25-17-7-10-30-18(17)20(26-19)27-11-15-5-6-16(12-27)29-15/h1-4,7,10,15-16H,5-6,8-9,11-12H2,(H2,23,24,28).
What are the key properties of 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 427.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 46227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).