1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea

C25H29N5O4 — CID 59634474

IUPAC1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea
SMILESO=C(Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)CCC2(CC2)O3)cc1)NC1COC1
InChIInChI=1S/C25H29N5O4/c31-24(27-17-11-32-12-17)26-16-3-1-15(2-4-16)21-28-22(30-18-5-6-19(30)14-33-13-18)20-7-8-25(9-10-25)34-23(20)29-21/h1-4,17-19H,5-14H2,(H2,26,27,31)
InChIKeyASCURPSPIMFXEH-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea

1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea (PubChem CID 59634474) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea.

Molecular Properties

Compound Name1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea
PubChem CID59634474
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea
SMILESO=C(Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)CCC2(CC2)O3)cc1)NC1COC1
InChIInChI=1S/C25H29N5O4/c31-24(27-17-11-32-12-17)26-16-3-1-15(2-4-16)21-28-22(30-18-5-6-19(30)14-33-13-18)20-7-8-25(9-10-25)34-23(20)29-21/h1-4,17-19H,5-14H2,(H2,26,27,31)
InChIKeyASCURPSPIMFXEH-UHFFFAOYSA-N
XLogP2.89
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea with MolForge

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Related Compounds

1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424672
[4-[4-(4-methoxypiperidin-1-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]urea
CID 70814636
1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59634419
1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 71539145
1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 46884525
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
1-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67028974
1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 25167651
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68760006
1-[4-[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(oxetan-3-yl)urea
CID 78107317
1-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424701
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 68759236

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea?
The IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea (CID 59634474) is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea.
What is the SMILES notation for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea?
The canonical SMILES for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea is O=C(Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)CCC2(CC2)O3)cc1)NC1COC1.
What is the InChIKey of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea?
The InChIKey is ASCURPSPIMFXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c31-24(27-17-11-32-12-17)26-16-3-1-15(2-4-16)21-28-22(30-18-5-6-19(30)14-33-13-18)20-7-8-25(9-10-25)34-23(20)29-21/h1-4,17-19H,5-14H2,(H2,26,27,31).
What are the key properties of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea?
1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea has a molecular weight of 463.54 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea is sourced from PubChem (CID 59634474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).