2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile

C25H23N5O3 — CID 90225879

IUPAC2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
SMILESC=C(C#N)C(=O)N1CCC[C@@H](Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H23N5O3/c1-17(14-26)25(31)30-13-5-8-21(15-30)33-24-22(23(27)28-16-29-24)18-9-11-20(12-10-18)32-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,21H,1,5,8,13,15H2,(H2,27,28,29)/t21-/m1/s1
InChIKeyASGMBRYUARXVGP-OAQYLSRUSA-N
MW441.49 g/mol
LogP3.97
Rot. Bonds6

About 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile

2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 90225879) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
PubChem CID90225879
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
SMILESC=C(C#N)C(=O)N1CCC[C@@H](Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H23N5O3/c1-17(14-26)25(31)30-13-5-8-21(15-30)33-24-22(23(27)28-16-29-24)18-9-11-20(12-10-18)32-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,21H,1,5,8,13,15H2,(H2,27,28,29)/t21-/m1/s1
InChIKeyASGMBRYUARXVGP-OAQYLSRUSA-N
XLogP3.97
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.97
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

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-[1-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]ethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225912
2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
CID 90225976
1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 123448077
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-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
CID 90225849
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
(Z)-2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 89188538
(E)-2-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014104
2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014105
2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225855

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile (CID 90225879) is 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC[C@@H](Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile?
The InChIKey is ASGMBRYUARXVGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-17(14-26)25(31)30-13-5-8-21(15-30)33-24-22(23(27)28-16-29-24)18-9-11-20(12-10-18)32-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,21H,1,5,8,13,15H2,(H2,27,28,29)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile?
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 441.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 90225879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).