1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

C21H27N5O5S — CID 89487382

IUPAC1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1ccc(-c2nc3c(c(N4CC5CCC(C4)O5)n2)CS(O)(O)C3)cc1
InChIInChI=1S/C21H27N5O5S/c27-8-7-22-21(28)23-14-3-1-13(2-4-14)19-24-18-12-32(29,30)11-17(18)20(25-19)26-9-15-5-6-16(10-26)31-15/h1-4,15-16,27,29-30H,5-12H2,(H2,22,23,28)
InChIKeyNUZXVFYNWUVSTG-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.39
Rot. Bonds5

About 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 89487382) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID89487382
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1ccc(-c2nc3c(c(N4CC5CCC(C4)O5)n2)CS(O)(O)C3)cc1
InChIInChI=1S/C21H27N5O5S/c27-8-7-22-21(28)23-14-3-1-13(2-4-14)19-24-18-12-32(29,30)11-17(18)20(25-19)26-9-15-5-6-16(10-26)31-15/h1-4,15-16,27,29-30H,5-12H2,(H2,22,23,28)
InChIKeyNUZXVFYNWUVSTG-UHFFFAOYSA-N
XLogP2.39
TPSA140.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea with MolForge

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Related Compounds

1-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276464
1-ethyl-3-[4-[7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68784764
1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424414
1-ethyl-3-[4-[(7S)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 91586597
1-[4-[1-tert-butyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87063261
1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 45488020
1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 46232760
1-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea
CID 57424470
1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)spiro[5H-furo[3,4-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]urea
CID 50906776
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 57424452
1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67021960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 89487382) is 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)Nc1ccc(-c2nc3c(c(N4CC5CCC(C4)O5)n2)CS(O)(O)C3)cc1.
What is the InChIKey of 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is NUZXVFYNWUVSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c27-8-7-22-21(28)23-14-3-1-13(2-4-14)19-24-18-12-32(29,30)11-17(18)20(25-19)26-9-15-5-6-16(10-26)31-15/h1-4,15-16,27,29-30H,5-12H2,(H2,22,23,28).
What are the key properties of 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 461.54 g/mol, XLogP of 2.39, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6,6-dihydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 89487382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).