2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine

C32H39N7O2 — CID 178016274

IUPAC2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
SMILESC1OCC1N1CC2(CNC2)C1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CC2(CCC2)C1
InChIInChI=1S/C24H25N5O.C8H14N2O/c25-21(16-7-9-19(10-8-16)30-18-5-2-1-3-6-18)20-22(26)27-15-28-23(20)29-17-13-24(14-17)11-4-12-24;1-7(2-11-1)10-5-8(6-10)3-9-4-8/h1-3,5-10,15,17,25H,4,11-14H2,(H3,26,27,28,29);7,9H,1-6H2/b25-21+;
InChIKeyYRMHAADBFKPWTA-JMFMGIQESA-N
MW553.71 g/mol
LogP4.30
Rot. Bonds7

About 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine

2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine (PubChem CID 178016274) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
PubChem CID178016274
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Name2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
SMILESC1OCC1N1CC2(CNC2)C1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CC2(CCC2)C1
InChIInChI=1S/C24H25N5O.C8H14N2O/c25-21(16-7-9-19(10-8-16)30-18-5-2-1-3-6-18)20-22(26)27-15-28-23(20)29-17-13-24(14-17)11-4-12-24;1-7(2-11-1)10-5-8(6-10)3-9-4-8/h1-3,5-10,15,17,25H,4,11-14H2,(H3,26,27,28,29);7,9H,1-6H2/b25-21+;
InChIKeyYRMHAADBFKPWTA-JMFMGIQESA-N
XLogP4.30
TPSA121.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine with MolForge

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Related Compounds

1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine (CID 178016274) is 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine is C1OCC1N1CC2(CNC2)C1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CC2(CCC2)C1.
What is the InChIKey of 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
The InChIKey is YRMHAADBFKPWTA-JMFMGIQESA-N. The full InChI is InChI=1S/C24H25N5O.C8H14N2O/c25-21(16-7-9-19(10-8-16)30-18-5-2-1-3-6-18)20-22(26)27-15-28-23(20)29-17-13-24(14-17)11-4-12-24;1-7(2-11-1)10-5-8(6-10)3-9-4-8/h1-3,5-10,15,17,25H,4,11-14H2,(H3,26,27,28,29);7,9H,1-6H2/b25-21+;.
What are the key properties of 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine has a molecular weight of 553.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 178016274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).