4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C22H23FN6 — CID 134502567

IUPAC4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESC=CN/C=C\C(=C/Cc1ccc(C)c(F)c1)c1ccnc(Nc2ccnn2C)n1
InChIInChI=1S/C22H23FN6/c1-4-24-12-9-18(8-7-17-6-5-16(2)19(23)15-17)20-10-13-25-22(27-20)28-21-11-14-26-29(21)3/h4-6,8-15,24H,1,7H2,2-3H3,(H,25,27,28)/b12-9-,18-8+
InChIKeyRHWISKOPJXMQRX-PLZYTWHRSA-N
MW390.47 g/mol
LogP4.27
Rot. Bonds8

About 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134502567) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID134502567
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESC=CN/C=C\C(=C/Cc1ccc(C)c(F)c1)c1ccnc(Nc2ccnn2C)n1
InChIInChI=1S/C22H23FN6/c1-4-24-12-9-18(8-7-17-6-5-16(2)19(23)15-17)20-10-13-25-22(27-20)28-21-11-14-26-29(21)3/h4-6,8-15,24H,1,7H2,2-3H3,(H,25,27,28)/b12-9-,18-8+
InChIKeyRHWISKOPJXMQRX-PLZYTWHRSA-N
XLogP4.27
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145343991
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
CID 134502560
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
2-fluoro-1-methyl-4-prop-2-enylbenzene
CID 2759034
5-methyl-2-N-(2-methylpyrazol-3-yl)pyrimidine-2,4-diamine
CID 69083953
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 170563496
4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 165375747
4-tert-butyl-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 146270411
4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630391
4-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyl-2-N-(2-methylpyrazol-3-yl)pyrimidine-2,4-diamine
CID 117088798
4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
CID 118143186

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 134502567) is 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is C=CN/C=C\C(=C/Cc1ccc(C)c(F)c1)c1ccnc(Nc2ccnn2C)n1.
What is the InChIKey of 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is RHWISKOPJXMQRX-PLZYTWHRSA-N. The full InChI is InChI=1S/C22H23FN6/c1-4-24-12-9-18(8-7-17-6-5-16(2)19(23)15-17)20-10-13-25-22(27-20)28-21-11-14-26-29(21)3/h4-6,8-15,24H,1,7H2,2-3H3,(H,25,27,28)/b12-9-,18-8+.
What are the key properties of 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 390.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134502567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).