2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile

C28H28N6O2 — CID 90225976

IUPAC2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
SMILESC=C(C#N)C(=O)N1CCC2(CCN(c3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)CC2)C1
InChIInChI=1S/C28H28N6O2/c1-20(17-29)27(35)34-16-13-28(18-34)11-14-33(15-12-28)26-24(25(30)31-19-32-26)21-7-9-23(10-8-21)36-22-5-3-2-4-6-22/h2-10,19H,1,11-16,18H2,(H2,30,31,32)
InChIKeyVFSJMDODBSGNJN-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.42
Rot. Bonds5

About 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile

2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile (PubChem CID 90225976) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
PubChem CID90225976
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
SMILESC=C(C#N)C(=O)N1CCC2(CCN(c3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)CC2)C1
InChIInChI=1S/C28H28N6O2/c1-20(17-29)27(35)34-16-13-28(18-34)11-14-33(15-12-28)26-24(25(30)31-19-32-26)21-7-9-23(10-8-21)36-22-5-3-2-4-6-22/h2-10,19H,1,11-16,18H2,(H2,30,31,32)
InChIKeyVFSJMDODBSGNJN-UHFFFAOYSA-N
XLogP4.42
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
CID 90225849
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
2-[4-[1-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]ethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225912
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 90225850
2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225977
2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225978
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 144646360
2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225855
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846

Frequently Asked Questions

What is the IUPAC name of 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile?
The IUPAC name of 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile (CID 90225976) is 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC2(CCN(c3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)CC2)C1.
What is the InChIKey of 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile?
The InChIKey is VFSJMDODBSGNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-20(17-29)27(35)34-16-13-28(18-34)11-14-33(15-12-28)26-24(25(30)31-19-32-26)21-7-9-23(10-8-21)36-22-5-3-2-4-6-22/h2-10,19H,1,11-16,18H2,(H2,30,31,32).
What are the key properties of 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile?
2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile has a molecular weight of 480.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 90225976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).