N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide

C24H24N6O2 — CID 90225748

IUPACN-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)NCCCCNc1ncnc(N)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H24N6O2/c1-17(15-25)24(31)28-14-6-5-13-27-23-21(22(26)29-16-30-23)18-9-11-20(12-10-18)32-19-7-3-2-4-8-19/h2-4,7-12,16H,1,5-6,13-14H2,(H,28,31)(H3,26,27,29,30)
InChIKeyKUFSHDANHZEFIU-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.91
Rot. Bonds10

About N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide

N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide (PubChem CID 90225748) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
PubChem CID90225748
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)NCCCCNc1ncnc(N)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H24N6O2/c1-17(15-25)24(31)28-14-6-5-13-27-23-21(22(26)29-16-30-23)18-9-11-20(12-10-18)32-19-7-3-2-4-8-19/h2-4,7-12,16H,1,5-6,13-14H2,(H,28,31)(H3,26,27,29,30)
InChIKeyKUFSHDANHZEFIU-UHFFFAOYSA-N
XLogP3.91
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
CID 90226010
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]propyl]-N-ethylprop-2-enamide
CID 167032699
N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
CID 90225849
2-[4-[1-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]ethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225912
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
3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 71092919
N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide
CID 90226009
N-[2-[6-amino-5-(4-hexa-1,3,5-trien-3-yloxyphenyl)pyrimidin-4-yl]oxyethyl]-2-cyanoprop-2-enamide
CID 123232459
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
CID 90225976

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide (CID 90225748) is N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)NCCCCNc1ncnc(N)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide?
The InChIKey is KUFSHDANHZEFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-17(15-25)24(31)28-14-6-5-13-27-23-21(22(26)29-16-30-23)18-9-11-20(12-10-18)32-19-7-3-2-4-8-19/h2-4,7-12,16H,1,5-6,13-14H2,(H,28,31)(H3,26,27,29,30).
What are the key properties of N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide?
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide has a molecular weight of 428.50 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 90225748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).