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

C22H25N5O3 — CID 50906776

IUPAC1-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
SMILESCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)C2(CC2)OC3)cc1
InChIInChI=1S/C22H25N5O3/c1-23-21(28)24-14-4-2-13(3-5-14)19-25-18-17(12-29-22(18)8-9-22)20(26-19)27-10-15-6-7-16(11-27)30-15/h2-5,15-16H,6-12H2,1H3,(H2,23,24,28)
InChIKeyQZKKCSHYXDDYIP-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.78
Rot. Bonds3

About 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

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 (PubChem CID 50906776) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID50906776
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-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
SMILESCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)C2(CC2)OC3)cc1
InChIInChI=1S/C22H25N5O3/c1-23-21(28)24-14-4-2-13(3-5-14)19-25-18-17(12-29-22(18)8-9-22)20(26-19)27-10-15-6-7-16(11-27)30-15/h2-5,15-16H,6-12H2,1H3,(H2,23,24,28)
InChIKeyQZKKCSHYXDDYIP-UHFFFAOYSA-N
XLogP2.78
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-methyl-3-[4-(4-morpholin-4-ylspiro[5H-furo[3,4-d]pyrimidine-7,1'-cyclopropane]-2-yl)phenyl]urea
CID 58118659
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-[(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-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 25262946
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
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
1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 66589007
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 57424618
1-[4-[1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 57424617
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)C2(CC2)OC3)cc1.
What is the InChIKey of 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?
The InChIKey is QZKKCSHYXDDYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-23-21(28)24-14-4-2-13(3-5-14)19-25-18-17(12-29-22(18)8-9-22)20(26-19)27-10-15-6-7-16(11-27)30-15/h2-5,15-16H,6-12H2,1H3,(H2,23,24,28).
What are the key properties of 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?
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 has a molecular weight of 407.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50906776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).