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

C25H33N5O3 — CID 68784764

IUPAC1-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
SMILESCCCC1(C)OCc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIInChI=1S/C25H33N5O3/c1-4-12-25(3)21-20(15-32-25)23(30-13-18-10-11-19(14-30)33-18)29-22(28-21)16-6-8-17(9-7-16)27-24(31)26-5-2/h6-9,18-19H,4-5,10-15H2,1-3H3,(H2,26,27,31)/t18-,19+,25?
InChIKeyAPKOZFOZLDVLFN-OOEJVQDLSA-N
MW451.57 g/mol
LogP4.20
Rot. Bonds6

About 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

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 (PubChem CID 68784764) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID68784764
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-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
SMILESCCCC1(C)OCc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIInChI=1S/C25H33N5O3/c1-4-12-25(3)21-20(15-32-25)23(30-13-18-10-11-19(14-30)33-18)29-22(28-21)16-6-8-17(9-7-16)27-24(31)26-5-2/h6-9,18-19H,4-5,10-15H2,1-3H3,(H2,26,27,31)/t18-,19+,25?
InChIKeyAPKOZFOZLDVLFN-OOEJVQDLSA-N
XLogP4.20
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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-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-[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-[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-ethyl-3-[4-[7-(3-hydroxypropyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59634479
1-[4-[(7R)-7-[2-(dimethylamino)ethyl]-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 53237262
1-ethyl-3-[4-[(7S)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-7-(2-morpholin-4-ylethyl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67506512
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-[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
1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 75306514
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25262616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1(C)OCc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NCC)cc3)nc21.
What is the InChIKey of 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?
The InChIKey is APKOZFOZLDVLFN-OOEJVQDLSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-4-12-25(3)21-20(15-32-25)23(30-13-18-10-11-19(14-30)33-18)29-22(28-21)16-6-8-17(9-7-16)27-24(31)26-5-2/h6-9,18-19H,4-5,10-15H2,1-3H3,(H2,26,27,31)/t18-,19+,25?.
What are the key properties of 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?
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 has a molecular weight of 451.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68784764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).