N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide

C22H21N5O3 — CID 123232459

IUPACN-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide
SMILESC=CC=C(C=C)Oc1ccc(-c2c(N)ncnc2OCCNC(=O)C(=C)C#N)cc1
InChIInChI=1S/C22H21N5O3/c1-4-6-17(5-2)30-18-9-7-16(8-10-18)19-20(24)26-14-27-22(19)29-12-11-25-21(28)15(3)13-23/h4-10,14H,1-3,11-12H2,(H,25,28)(H2,24,26,27)
InChIKeyAHSGAZXXQOOWBE-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.94
Rot. Bonds10

About N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide

N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide (PubChem CID 123232459) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide
PubChem CID123232459
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide
SMILESC=CC=C(C=C)Oc1ccc(-c2c(N)ncnc2OCCNC(=O)C(=C)C#N)cc1
InChIInChI=1S/C22H21N5O3/c1-4-6-17(5-2)30-18-9-7-16(8-10-18)19-20(24)26-14-27-22(19)29-12-11-25-21(28)15(3)13-23/h4-10,14H,1-3,11-12H2,(H,25,28)(H2,24,26,27)
InChIKeyAHSGAZXXQOOWBE-UHFFFAOYSA-N
XLogP2.94
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
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
4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 89266728
1-[3-[4-amino-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 144847051
N-[2-(7H-purin-6-yloxy)ethyl]prop-2-enamide
CID 20703019
2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225978
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
CID 90226010
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
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
N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225963
N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225891

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide (CID 123232459) is N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide is C=CC=C(C=C)Oc1ccc(-c2c(N)ncnc2OCCNC(=O)C(=C)C#N)cc1.
What is the InChIKey of N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide?
The InChIKey is AHSGAZXXQOOWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-6-17(5-2)30-18-9-7-16(8-10-18)19-20(24)26-14-27-22(19)29-12-11-25-21(28)15(3)13-23/h4-10,14H,1-3,11-12H2,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide?
N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide has a molecular weight of 403.44 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 123232459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).