1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

C24H31N5O4 — CID 53237049

IUPAC1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIInChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m0/s1
InChIKeyFJBREUFAQWYZQP-RHGYRFJNSA-N
MW453.54 g/mol
LogP2.78
Rot. Bonds6

About 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 53237049) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID53237049
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIInChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m0/s1
InChIKeyFJBREUFAQWYZQP-RHGYRFJNSA-N
XLogP2.78
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 53237049) is 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is FJBREUFAQWYZQP-RHGYRFJNSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 453.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(7S)-7-(2-hydroxyethyl)-7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 53237049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).